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PbTiO3/SrTiO3(010)异质界面上的周期性失配位错及电子富集
陈星, 田鹤, 张泽
2020, 36(11): 1906019-0  doi: 10.3866/PKU.WHXB201906019
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摘要:
探索位错等缺陷对于铁电材料畴结构、铁电性、电导率等其他物理属性的影响对于研究铁电薄膜材料的铁电及压电机理有着至关重要的作用,关于界面位错对铁电薄膜材料物理性质产生影响的现有研究结果也还存在争议,有待深入探究。本文采用球差矫正透射电镜(STEM)以及电子能量损失谱(EELS)研究了(010)晶面PbTiO3/SrTiO3异质界面上的周期性失配位错的原子结构及电荷分布。分析结果发现在a[001]位错核区域及其附近,可能存在着电子富集的现象,该现象可能会提高位错线上的电子电导率,该结果对于探究位错对铁电异质结体系物理性质的影响具有意义。
镎(Ⅳ)、镅(Ⅲ)、锔(Ⅲ)的AMBER力场参数化及评估
刘子义, 夏苗仁, 柴之芳, 王东琪
2020, 36(11): 1908035-0  doi: 10.3866/PKU.WHXB201908035
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:锕系元素具有高放射性和毒性,为开展锕系水溶液化学的实验研究带来了困难与挑战。得益于理论计算方法和计算能力的快速发展,运用分子动力学模拟水溶液环境并研究锕系在水溶液当中的化学行为成为一种可替代的方法。本文拟合了Np4+、Am3+、Cm3+三种金属离子的力场参数并进行了评估,进而将其用于溶液配位化学和动力学研究。为了研究的系统性,也开展了Th4+、U4+、Pu4+三种锕系离子的分子模拟研究。基于对上述六种离子的分子动力学研究,系统报道了该六种锕系离子的第一、二溶剂化层结构、性质、立体化学及驻留时间等方面的共性与特性,并从能量方面探究这些内在差异的原因。结果显示,本文报道的参数适用于锕系离子的配位结构和结合自由能的研究,但对于动力学性质的研究,宜谨慎用于相同价态的锕系离子溶液体系的定性理解。本文也探究了六种锕系离子在水溶液中与Cl-、NO3-和CO32-的相互作用,分析了各配合物配位模式、成键规律及结合强弱。综上所述,本项工作发展了三种关键锕系离子的力场参数,有助于开展基于AMBER力场的动力学方法的An3+/4+溶液化学的研究,丰富了对An3+/4+的水溶液中配位化学的认识。
常见客体分子对笼型水合物晶格常数的影响
孟庆国, 刘昌岭, 李承峰, 郝锡荦, 胡高伟, 孙建业, 吴能友
2020, 36(11): 1910010-0  doi: 10.3866/PKU.WHXB201910010
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天然气水合物被认为是未来理想替代能源之一,相关基础与应用研究已成为国内外研究热点。客体分子对水合物晶胞参数的影响规律研究是水合物结构特征研究的重要内容,对理解水合物主客体分子间相互作用、形成分解微观机理及其稳定性变化具有重要意义。为考察不同客体分子对水合物微观结构特征的影响,本文合成了系列水合物样品(甲烷、乙烷、丙烷、异丁烷、二氧化碳、四氢呋喃、甲烷+ 2, 2-二甲基丁烷和甲烷+甲基环己烷),并基于低温X射线衍射技术对样品结构特征进行了分析,探讨了水合物样品晶格常数与客体分子尺寸间的关系。结果表明,(1)低温X射线衍射技术能够有效获取天然气水合物样品的晶格常数及结构类型等特征。(2)甲烷、乙烷、丙烷及异丁烷等烷烃类同系物形成的单一组分水合物样品晶格常数与客体分子的尺寸(范德华直径)呈现正相关关系。同等条件下,分子尺寸越大,相应水合物的晶格常数越大。尺寸较小的甲烷、乙烷生成Ⅰ型结构水合物,而丙烷、异丁烷等相对较大的分子则形成Ⅱ型结构水合物。(3)含氧原子客体分子(如CO2、THF)水合物样品的结构类型依然受范德华直径的控制,但其晶格常数与客体分子尺寸间的相关性不遵从烷烃类水合物的正相关关系,分析认为该现象是氧原子特殊的电负性致使客体分子与“水笼”间产生异常相互作用所致。(5) H型水合物样品中,大分子与辅助小分子对水合物不同方向晶轴长度影响分别呈现反向趋势特征。与甲烷+ 2, 2-二甲基丁烷水合物样品相比,甲烷+甲基环己烷水合物样品a轴方向长度较短,而c轴方向长度略长。与相同温度下甲烷+ 2, 2-二甲基丁烷水合物样品相比,由小分子氮气辅助形成的H型水合物样品晶胞a轴方向略长,而c轴方向长度较短。
基于静电效应的石墨烯纳米孔选择性渗透特性
孙成珍, 周润峰, 白博峰
2020, 36(11): 1911044-0  doi: 10.3866/PKU.WHXB201911044
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二维石墨烯纳米孔已被证明可作为一种可靠的分子筛,但仅仅依靠分子大小筛选效应很难实现混合气体分子的高选择性分离。本文采用分子动力学模拟方法研究表面电荷对石墨烯纳米孔分离CO2/N2混合分子选择性的影响规律,进而实现基于静电效应的石墨烯纳米孔分子选择性渗透,为提高石墨烯纳米孔的气体分离选择性提供一种可行的方法。模拟结果表明,表面施加负电荷后,随着负电荷密度的增加CO2分子的渗透率增加而N2分子的渗透率降低,石墨烯纳米孔展示出了CO2/N2的分离选择性;但是施加正电荷后,纳米孔的选择性几乎没有发生变化。静电效应引起的纳米孔选择性跟气体分子在带电石墨烯表面的不同吸附能力有关。当施加负电荷后,CO2分子的吸附能力增强,通过表面机制的渗透分子数增加,分子的平均渗透时间增加,总体渗透率提高;N2分子的渗透率由于CO2分子的抑制效应相应地随着负电荷的施加而降低。当施加正电荷后,CO2和N2分子的吸附能力都未发生明显的改变,CO2和N2分子的渗透率也未增加或减小,因此纳米孔没有展示出静电效应选择性。
多酚类化合物—丹宁酸用作锂金属负极电解液成膜添加剂
冉琴, 孙天霷, 韩冲宇, 张浩楠, 颜剑, 汪靖伦
2020, 36(11): 1912068-0  doi: 10.3866/PKU.WHXB201912068
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金属锂因具有高理论容量和低化学电位被认为是电化学储能系统的“圣杯”,但无规则的锂枝晶生长和与电解液的高反应活性导致其安全性能差和库伦效率低,这严重阻碍了锂金属负极的大规模应用。电解液添加剂具有用量小、效果显著等特点,是改善电池性能的有效手段之一。本研究首次报道一种植物多酚—丹宁酸(TA)用作电解液添加剂改善锂金属负极的电化学性能。通过在基础电解液1 mol·L-1 LiPF6-EC/DMC/EMC (1 : 1 : 1,质量比)中添加质量分数0.15% TA,Li|Li对称电池在电流密度为1 mA·cm-2和容量为1 mAh·cm-2的条件下能稳定循环270 h (以0.1 V为截止电压),而没有TA添加剂的Li|Li电池在相同条件下只能循环170 h。电化学阻抗、扫描电镜、傅里叶红外、循环伏安和X射线能谱分析测试结果表明,丹宁酸能在锂金属表面参与形成了一层稳定且致密的固态电解质界面层。推测其可能的机理为多羟基酚有助于LiPF6的水解反应并形成LiF,多羟基酚的锂盐能与碳酸二甲酯发生酯交换反应而形成交联聚合物,从而形成了稳定且均匀的有机/无机复合SEI膜、显著提高了锂金属负极的电化学性能。
1-烷基-3-甲基咪唑氯化物焓变的热重分析
刘璐, 徐玉萍, 陈霞, 洪梅, 佟静
2020, 36(11): 2004014-0  doi: 10.3866/PKU.WHXB202004014
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通过核磁共振(NMR)氢谱和碳谱表征1-烷基-3-甲基咪唑氯化物离子液体(1-乙基-3-甲基咪唑氯化物,1-丁基-3-甲基咪唑氯化物和1-己基-3-甲基咪唑氯化物)的结构,并借助热重仪器研究该类离子液体的蒸发特性。热重实验包括动态热重实验和恒温热重实验。前者的目的是确定实验样品的初始分解温度和恒温热重实验的温度范围。后者是在实验温度范围内记录实验样品的质量随时间的变化。借助Langmuir方程和Clausius-Clapeyron方程对数据进行拟合,从而获得该类离子液体在平均温度下的蒸发焓。查阅文献得到关于物质密度和表面张力的实验数据。借助本课题组之前提出的新模型,估算了1-辛基-3-甲基咪唑氯化物的蒸发焓,并将其与文献值进行比较。结果表明,估算值与文献值在同一数量级。与前期工作中的羧酸和氨基酸咪唑类离子液体的蒸发焓比较,发现阳离子相同时,变换阴离子会影响离子液体的蒸发焓,顺序为:氨基酸咪唑类 > 羧酸咪唑类 > 卤素咪唑类。结合三者的结构差异,推断上述顺序与分子间氢键有关。
Article
Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study
Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu
2020, 36(11): 1906034-0  doi: 10.3866/PKU.WHXB201906034
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The pair of molecular acidity and basicity is one of the most widely used chemical concepts in chemistry, biology, and other related fields. Nevertheless, quantitative determination of these intrinsic physical properties from the perspective of theory and computation is still an unresolved task at present. Earlier, we proposed to utilize the molecular electrostatic potential and natural atomic orbital from conceptual density functional theory for this purpose. Later, we also proposed utilizing quantities from the information-theoretic approach in the density functional reactivity theory such as Shannon entropy, Fisher information, and information gain to quantify electrophilicity, nucleophilicity, regioselectivity, and stereoselectivity. The latter was successfully applied later to five series of molecular systems for determining the molecular acidity, including singly and doubly substituted benzoic acids, benzenesulfonic acids, benzeneseleninic acids, phenols, and alkyl carboxylic acids, whose validity and effectiveness have been sufficiently corroborated. As a continuation of our recent efforts along this line, in this work, we generalize our previous approaches by combining these two approaches together as a new set of descriptors to quantify the molecular basicity. The applicability and usefulness of our new approach are demonstrated hereby by three types of amines, namely, primary, secondary, and tertiary amines, with a total of 179 systems. We show that this new set of descriptors, including the molecular electrostatic potential or its equivalence, the natural valence atomic orbital energy, and quantities from information-theoretic approach such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, information gain, Onicescu information energy, and relative Rényi entropy, is able to accurately predict the experimental pKa values for the three types of amines. Our findings confirm that each of these quantities possesses strong linear correlation with the experimental pKa value, though less significantly than expected. Moreover, when combined, these quantities can yield accurate and quantitative models for determining the molecular basicity of all the three types of amines. The reason behind this is that all these descriptors are simple electron density functionals. According to the basic theorem of density functional theory, they should contain adequate information for the determination of all the physio-chemical properties in the ground state of molecular systems, including molecular acidity and basicity. Our present results predict that this new approach should be readily applicable to many other molecular species, thereby providing an effective and robust approach to appreciate chemical concepts such as acidity and basicity.
Effects of Alkyl-Chain Engineering on the Thermodynamic Properties of Amphiphilic Organic Semiconductors
Mingliang Li, Shuo Li, Guozhi Wang, Xuefeng Guo
2020, 36(11): 1908036-0  doi: 10.3866/PKU.WHXB201908036
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Due to their special polar structure, amphiphilic molecules are simple to process, low in cost and excellent in material properties. Thus, they can be widely applied in the preparation of functional film materials and bionics related to cell membranes. Therefore, amphiphilic organic semiconductor materials are receiving increasing attention in research and industrial fields. The structure of organic amphiphilic semiconductor molecules usually consists of three functional parts: a hydrophilic group, a hydrophobic group, and a linking group between them. The adjustment of their correlation to achieve the target performance is particularly important and needs experimental discussion regarding synthetic methodologies. In this work, we focused on the engineering of a substituent alkyl-chain, and an amphiphilic functional molecule (benzo[b]benzo[4, 5] thieno[2, 3-d]thiophene, named CnPA-BTBT, n = 3–11) was proposed and synthesized. This molecule links the hydrophobic semiconductor backbone and hydrophilic polar group through alkyl chains of different lengths. Fundamental properties were investigated by nuclear magnetic resonance (NMR) and ultraviolet-visible spectroscopy (UV-Vis) to conform the structure and the band gap properties of the designed organic semiconductor. Thermodynamic features were investigated by thermogravimetric analysis (TGA) and corresponding differential thermal gravity (DTG), which indicate that the functional molecule CnPA-BTBT (n = 3–11) has a great stability in ambient conditions. Moreover, the results show that the binding ability of the amphiphilic molecule to water molecules was regulated by the odd-even alternating effect of the alkyl chain and the intramolecular coupling with BTBT. Furthermore, differential scanning calorimetry (DSC) and polarized optical microscopy (POM) were used to study the material properties in detail. As the length of the alkyl chain increased, the functional molecule CnPA-BTBT (n = 3–11) gradually changed from "hard" species with no thermodynamic changes to a transition one with a pair of thermodynamic peaks, and eventually to a "soft" one as a typical liquid crystal with clear observation of Maltese-cross spherulites. The cooling and freezing points were further studied, and the values and trends of their enthalpy and corresponding temperature fluctuated and alternated due to the volume effect, odd-even alternating effect, flexibility, and other functions of the alkyl chain. Three molecular models were proposed according to the thermodynamic study results, namely the brick-like model, transition model, and liquid crystal model. This work presents in-depth discussion on material structure and corresponding thermodynamic properties, and it is an experimental basis for the design, synthesis, optimization, and screening of target performance materials.
Basic Properties of [C3mim][NTf2]/DEC/[Li][NTf2] Systems
Shurong Hui, Liwei Zhao, Qingshan Liu, Dayong Song
2020, 36(11): 1910067-0  doi: 10.3866/PKU.WHXB201910067
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The hydrophobic ionic liquid (IL) 1-propyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C3mim][NTf2]) was synthesized according to traditional methods. By adding different amounts of diethyl carbonate (DEC) solvent and lithium bis[(trifluoromethyl)sulfonyl]imide ([Li][NTf2]) salt to [C3mim][NTf2] IL, eight solution systems were prepared. First, the thermodynamic properties of the eight solution systems were characterized by differential scanning calorimetry (DSC). The semi-stable temperature of the system gradually disappeared with increasing lithium salt content, but the melting point temperature was not apparent in the experiment. These results indicate that DEC and lithium salts can dissolve in ILs within the tested temperature range. The basic properties of the eight systems, including thermodynamic and dynamic properties, were systematically studied at different temperatures. The variation in the self-diffusion coefficient of lithium ion ([Li]+) as a function of DEC concentration, density changes, viscosity, conductivity, and the viscosity/conductivity activation energy of the eight systems was calculated by the Vogel Fulcher Taman (VFT), Final Vogel Fulcher Taman (FVFT), and Arrhenius equations. The effect of temperature on the properties of the system was studied in detail. Within the temperature range measured herein, the deviation between the fitting equation and experimental value was small. Consequently, these equations were successfully used to calculate the properties of the system at various temperatures. All fitting parameters of the corresponding equations are provided herein. The viscosity for all systems decreased rapidly with increasing temperature, which increased the conductivity. Based on these experiments, the influence of DEC on the system microstructure was discussed in the context of the molecular dynamics simulation results. In particular, the interaction between [Li]+ and [NTf2]-/DEC was examined. In all solution systems, [NTf2]- coordinates to [Li]+ through only the O atom and not the N atom. Radial distribution function (RDF) analysis showed that the interaction between [Li]+ and [NTf2]- weakened with increasing DEC concentration. DEC molecules were observed in the first solvation layer of [Li]+ coordinating to [Li]+ through the carbonyl O atom. Although the interaction between [Li]+ and DEC was weakened, competition between [NTf2]- and DEC in the first solvation layer of [Li]+ was observed by the coordination number analysis of the O atom around [Li]+. Therefore, the introduction of DEC is beneficial for Li+ diffusion, which is consistent with the experimental results.
Inverse Decoration of ZnO on Small-Sized Cu/Sio2 with Controllable Cu-ZnO Interaction for CO2 Hydrogenation to Produce Methanol
Hanlin Lyu, Bing Hu, Guoliang Liu, Xinlin Hong, Lin Zhuang
2020, 36(11): 1911008-0  doi: 10.3866/PKU.WHXB201911008
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Cu-ZnO is broadly used as a catalyst in CO2 reduction to produce methanol, but fabricating small-sized Cu-ZnO catalysts with strong Cu-ZnO interactions remains a challenge. In this work, a simple, low-cost method is proposed to synthesize small-sized Cu-ZnO/SiO2 with high activity and controllable Cu-ZnO interactions derived from copper silicate nanotubes. A series of Cu-ZnO/SiO2 samples with different amounts of ZnO were prepared. The activities of the as-prepared catalysts for methanol synthesis were tested, and the results revealed a volcano relationship with the weight fraction of ZnO. At 523 K, the methanol selectivity increased from 20% to 67% when 14% ZnO was added to the Cu/SiO2 catalyst, while the conversion of CO2 increased first and then decreased with the addition of ZnO. The optimum space time yield (STY) of 244 g·kg-1·h-1 was obtained on C-SiO2-7%ZnO at 543 K under 4.5 MPa H2/CO2. Furthermore, the synergistic effect of Cu and ZnO was studied by high resolution transmission electron microscopy (HRTEM), powder X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), in situ diffuse-reflectance infrared Fourier transform spectroscopy (DRIFTS), and temperature-programmed reduction (TPR) analyses. The HRTEM images showed that the Cu particles come in contact with ZnO more frequently with increased addition of ZnO, indicating that the catalysts with higher ZnO contents have a greater probability of formation of the Cu-ZnO interface, which promotes the catalytical activity of Cu-ZnO/SiO2. Meanwhile, the HRTEM images, XRD patterns, and TPR results showed that the addition of excess ZnO leads to an increase in the size of the Cu particles, which in turn decreases the total number of active sites and further degrades the activity of the catalysts. The activation energy (Ea) for methanol synthesis and reverse water gas shift (RWGS) was calculated based on the results of the catalytical test. With the addition of ZnO, Ea for methanol synthesis decreased from 72.5 to 34.8 kJ·mol-1, while that for RWGS increased from 61.3 to 102.7 kJ·mol-1, illustrating that ZnO promotes the synergistic effect of Cu-ZnO. The results of XPS and in situ DRIFTS showed that the amount of Cu+ species decreases with the addition of ZnO, indicating that the Cu-ZnO interface serves as the active site. The Cu surface area and the turnover frequency (TOF) of methanol were calculated based on the H2-TPR curves. The TOF of methanol on the Cu-ZnO/SiO2 catalysts at 543 K increased from 1.5 × 10-3 to 3.9 × 10-3 s-1 with the addition of ZnO, which further confirmed the promotion effect of the Cu-ZnO interface on the methanol synthesis. This study provides a method to construct Cu-ZnO interfaces based on copper silicate and to investigate the influence of ZnO on Cu-ZnO/SiO2 catalysts.
NaTiSi2O6/C Composite as a Novel Anode Material for Lithium-Ion Batteries
Kun Liu, Yao Liu, Haifeng Zhu, Xiaoli Dong, Yonggang Wang, Congxiao Wang, Yongyao Xia
2020, 36(11): 1912030-0  doi: 10.3866/PKU.WHXB201912030
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摘要:
The development of human society and the continuously emerging environmental problems call for cleaner energy resources. Lithium-ion batteries, since their commercialization in the early 1990s, have been an important power source of mobile phones, laptops as well as other portable electronic devices. Their advantages include environment-friendliness, light weight, and no memory effect compared with lead-acid or nickel-cadmium batteries. Electrode materials play an important role in the performance of lithium-ion batteries. The traditional commercial anode material, graphite, has a theoretical specific capacity of 372 mAh·g-1 and working potential close to 0 V (vs Li+/Li), making it prone to the formation of lithium dendrite, which may cause short circuit especially when large current is applied. Another commercial anode material Li4Ti5O12, which also undergoes an intercalation reaction during lithiation process, has a theoretical specific capacity of 175 mAh·g-1 along with three lithium-ion intercalations per formula unit. This is relatively small, and it has a relatively high working potential of 1.55 V (vs Li+/Li), which reduces its output voltage and specific energy when assembled in full battery. To overcome the shortcomings mentioned above, it is essential to search for new anode materials that are low-cost, environment-friendly, and easy to synthesize. Silicate materials have gained widespread attention owing to their low cost and facile synthesis. Herein, we report for the first time a novel titanosilicate, NaTiSi2O6, synthesized by sol-gel and solid sintering. It is isostructural to pyroxene jadeite NaAlSi2O6, belonging to monoclinic crystal system with a space group of C2/c. By in situ pyrolysis and carbonization of glucose, nanosized NaTiSi2O6 mixed with carbon was successfully obtained with a specific surface area of 132 m2·g-1, calculated according to the Brunauer–Emmett–Teller formula. The specific charge/discharge capacity in the first cycle at current density of 0.1 A·g-1 is 266.6 mAh·g-1 and 542.9 mAh·g-1, respectively, with an initial coulombic efficiency of 49.1%. After 100 cycles, it retains a specific charge capacity of 224.1 mAh·g-1, corresponding to a capacity retention rate of 84.1%. The average working potential of NaTiSi2O6 is 1.2–1.3 V (vs Li+/Li), slightly lower than that of Li4Ti5O12. The reaction mechanism while charging and discharging was determined by in situ X-ray diffraction test as well as selected area electron diffraction. The results showed that NaTiSi2O6 undergoes an intercalation reaction during lithiation process, with two lithium-ion intercalations per formula unit. This makes NaTiSi2O6 a new member of the silicate anode material family, and may provide insights into the development of new silicate electrode materials in the future.
Structure Investigations on 100LiO1/2-(100-x)PO5/2-xTeO2 Fast Ionic Conducting Glasses Using Solid-State Nuclear Magnetic Resonance Spectroscopy
Zonghui Zhang, Jinjun Ren, Lili Hu
2020, 36(11): 2001048-0  doi: 10.3866/PKU.WHXB202001048
[摘要]  (79) [HTML全文] (79) [PDF 1546KB] (0)
摘要:
Modified phosphate glasses can be used in all-solid-state batteries as solid electrolytes and cathodes due to their high ionic conductivity. The properties of fast ionic conducting glasses are strongly related to the structure of the glass networks. However, most previous works have focused on improving the ionic conductivity of such glasses by composition adjustments, while structural studies are scant. Structural investigations are essential to understand the composition dependence of the glass structure, which is valuable for improving the ionic conductivity and developing new ionic conducting glasses. In this work, phosphate ionic conducting glasses with compositions of 100LiO1/2-(100-x)PO5/2-xTeO2 (x = 0, 10, 20, 25, 30) were synthesized, and their structures were investigated using Raman and solid-state nuclear magnetic resonance (SSNMR) spectroscopy. When x = 0, Raman and 31P magic angle spinning (MAS) NMR spectra showed that most of the phosphorus species were Q0Te(2) species, while the concentration of Q0Te(1) species was negligible. QmTe(n) represents the phosphorus species with n bridging oxygen atoms (the oxygen atoms in P—O—P and P—O—Te linkages are both considered to be bridging oxygen atoms), and m Te atoms are connected to this [PO4] tetrahedron. When PO5/2 is substituted with TeO2, long P—O—P chains are broken into short chains, and Q0Te(2) species gradually transform into Q1Te(2) and Q0Te(1) species. Two-dimensional (2D) refocused incredible natural abundance double quantum transfer experiment (INADEQUATE) spectra proved that no isolated phosphorus species existed in the glasses; Q0Te(2), Q1Te(2), and Q0Te(1) species were connected with each other through P—O—P linkages. Three- and four-coordinated Te were observed in the static 125Te wideband uniform-rate smooth truncation quadrupolar Carr-Purcell-Meiboom-Gill (WURST-QCPMG) spectra. When the concentration of TeO2 was low, four-coordinated Te was dominant. However, with the increase in TeO2, the proportion of three-coordinated Te gradually increased, while that of four-coordinated Te decreased. The experimental contents of P—O—P, P—O—Te, and Te—O—Te linkages in these glasses were calculated from the deconvolutions of 31P and 125Te NMR spectra. Then, the experimental contents were compared with the theoretical contents calculated according to a random distribution model. It was found that the experimental contents of homonuclear P—O—P and Te—O—Te linkages were slightly higher than their corresponding theoretical values, while the experimental content of heteronuclear P—O—Te was slightly lower than the theoretical value. These results indicated a weak priority for homonuclear connectivities. In this glass system, Li+ ions preferred to stay around [PO4] tetrahedrons rather than tellurium oxygen polyhedrons. However, a small number of Li+ ions still interacted with tellurium oxygen polyhedrons to form [TeO3] units. During the substitution of PO5/2 by TeO2, the fractions of bridging oxygen atoms in these glasses were almost unchanged, resulting in a slight change in the glass transition temperature. This work provides a comprehensive description of glass networks, depending on their compositions, which could be valuable for improving the ionic conductivity and for designing new fast ionic conducting glasses through structural modifications.
综述
单分子电导测量技术及其影响因素
程鹏坤, 李云川, 常帅
2020, 36(11): 1909043-0  doi: 10.3866/PKU.WHXB201909043
[摘要]  (73) [HTML全文] (73) [PDF 2355KB] (0)
摘要:
分子电子学是纳米技术的一个重要应用领域,其最终目的是基于单个分子或分子阵列构建功能器件,实现与宏观器件相同的功能。为了实现这一目的,测量和控制单分子内部的电荷传递方式是非常有必要的。在单分子电学领域,存在着多种多样的单分子电导测量技术和环境影响因素。这篇综述对分子电子学发展至今所包含的单分子电导测量技术进行了分类总结,将所有技术归纳为固结法和裂结法两大类,并对每一类技术做了展开阐述。除此之外,本文还详细地介绍了当前学术界比较关心的内容:单分子电导影响因素。本文从内部因素(锚定基团、电极、目标分子)和外部因素(电压、温度、溶剂、pH值等)两个角度出发,对不同电导影响因素进行了比较全面的介绍。另外,本文也对近几年发展的调控分子电导的新型手段(通过能级调控以及光、热等刺激)进行了概述,并对利用这些手段实现的单分子尺度化学反应的相关研究进行了总结。最后,本文对这些测量技术以及电导调控手段在单分子电学领域内的潜在应用进行了总结和展望。
亮点
大面积范德瓦尔斯异质结阵列
何其远, 张华
2020, 36(11): 2003075-0  doi: 10.3866/PKU.WHXB202003075
[摘要]  (94) [HTML全文] (94) [PDF 701KB] (0)
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最宽可调控温度范围的固态非线性光学开关研究
杨金龙
2020, 36(11): 2003076-0  doi: 10.3866/PKU.WHXB202003076
[摘要]  (76) [HTML全文] (76) [PDF 518KB] (0)
摘要:
金属基预催化剂在锂硫电池中的电化学相演变
刘忠范
2020, 36(11): 2004003-0  doi: 10.3866/PKU.WHXB202004003
[摘要]  (76) [HTML全文] (76) [PDF 509KB] (0)
摘要:
纳米尺度富集效应促进二氧化碳电还原
乔世璋
2020, 36(11): 2004011-0  doi: 10.3866/PKU.WHXB202004011
[摘要]  (84) [HTML全文] (84) [PDF 380KB] (0)
摘要:
原子精确的锰掺杂半导体纳米团簇光致发光性能及其调控机制
吴凯
2020, 36(11): 2004020-0  doi: 10.3866/PKU.WHXB202004020
[摘要]  (75) [HTML全文] (75) [PDF 602KB] (0)
摘要:
生长碳纳米管用碳化物催化剂的浮动制备新方法
魏飞
2020, 36(11): 2004022-0  doi: 10.3866/PKU.WHXB202004022
[摘要]  (75) [HTML全文] (75) [PDF 470KB] (0)
摘要:
废气脱硝与电催化合成氨的耦合
杨金龙
2020, 36(11): 2004045-0  doi: 10.3866/PKU.WHXB202004045
[摘要]  (80) [HTML全文] (80) [PDF 736KB] (0)
摘要:
放射性分子影像引导的活体生物正交剪切系统揭示细胞焦亡的抗肿瘤免疫功能
尹航
2020, 36(11): 2004056-0  doi: 10.3866/PKU.WHXB202004056
[摘要]  (77) [HTML全文] (77) [PDF 536KB] (0)
摘要:
新型锗硅基半导体二维原子晶体合成与带隙调控
谢毅
2020, 36(11): 2004059-0  doi: 10.3866/PKU.WHXB202004059
[摘要]  (82) [HTML全文] (82) [PDF 528KB] (0)
摘要:
分解幻数团簇前驱体化合物低温制备高产率超小尺寸硫化镉量子点
刘忠范
2020, 36(11): 2005052-0  doi: 10.3866/PKU.WHXB202005052
[摘要]  (58) [HTML全文] (58) [PDF 608KB] (0)
摘要:
原位电合成铜基金属有机框架介导合成的树枝状铜用于高效电催化还原二氧化碳制备甲酸
刘志敏
2020, 36(11): 2006006-0  doi: 10.3866/PKU.WHXB202006006
[摘要]  (82) [HTML全文] (82) [PDF 591KB] (0)
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操纵单碱金属原子的荷电态与吸附位点
傅强
2020, 36(11): 2006043-0  doi: 10.3866/PKU.WHXB202006043
[摘要]  (82) [HTML全文] (82) [PDF 1063KB] (0)
摘要:
当期推荐
PbTiO3/SrTiO3(010)界面位错与电子富集的研究
吴凯
2020, 36(11): 2006005-0  doi: 10.3866/PKU.WHXB202006005
[摘要]  (85) [HTML全文] (85) [PDF 1195KB] (1)
摘要:
评论
“可控自组装体系及其功能化”重大研究计划取得系列重要研究成果
高飞雪, 陈拥军, 刘冬生, 刘鸣华, 田中群, 张希
2020, 36(11): 2006060-0  doi: 10.3866/PKU.WHXB202006060
[摘要]  (89) [HTML全文] (89) [PDF 524KB] (0)
摘要:
2005年美国科学(Science)杂志在纪念该刊创办125周年之际,把“我们能推动化学自组装走多远?”列为未来最具挑战性的25个科学问题之一,受到世界各国科学家的广泛关注和重视。“十一五”期间,国家自然科学基金委员会组织多领域的科学家充分讨论和酝酿从而提出了“可控自组装体系及其功能化”重大研究计划。计划实施以来,我国科学家开拓和认识了多种新型弱相互作用力,发展了多种具有“中国标签”的新组装基元,建立了类似于有机“人名反应”的组装新方法,实现了多组分、多层次组装体的功能,构建了一批有重要科学意义和潜在实用价值的可控自组装体系,实现了从跟随到原创的跨越式发展,全面推动了我国化学可控自组装研究走向国际舞台的中心。本文介绍了“可控自组装体系及其功能化”重大研究计划的总体科学目标、总体布局和实施思路,以及该重大研究计划资助下取得的系列重要研究成果。
英国国家科研与创新署学科交叉研究资助机制及启示
李文聪, 徐进, 申洁, 刘娟娟, 范英杰, 杨俊林
2020, 36(11): 2008058-0  doi: 10.3866/PKU.WHXB202008058
[摘要]  (91) [HTML全文] (91) [PDF 644KB] (0)
摘要:
自2018年成立以来,英国国家科研与创新署(UKRI)整合了以学科为基础划分的英国七大研究理事会和英国创新署、英格兰研究署,显著增强了英国科研与创新体系的战略协同。通过九个下属机构的横向联合,UKRI在一批重点领域资助了多个学科交叉项目。此外,UKRI还通过战略优先基金支持面向国家战略需求的学科交叉研究,通过全球挑战研究基金促进以学科交叉手段解决发展中国家面临的共性挑战。在学科交叉项目的立项和管理过程中,UKRI重视与政府、大学、非政府组织以及产业界的合作,并采取一系列手段改善学科交叉项目的评审效果。UKRI的举措对我国科研创新资助机构推动学科交叉发展具有多方面的借鉴意义,如优化资助格局、完善跨学科跨部门协作机制、加强与政府和企业的合作、以及改进评审机制等。

论文
空气下光诱导有机金属卤化钙钛矿薄膜的降解机理
葛杨, 牟许霖, 卢岳, 隋曼龄
2020, 36(8): 1905039-0  doi: 10.3866/PKU.WHXB201905039
[摘要]  (242) [HTML全文] (242) [PDF 3280KB] (242)
摘要:
近几年来钙钛矿材料作为新兴光伏材料取得了巨大的发展进步,但有机无机杂化钙钛矿较差的环境稳定性限制了它的大规模应用。因此深入研究钙钛矿材料的降解机制有助于开发更稳定的钙钛矿光伏器件。本文基于透射电子显微学的微观形貌观察、晶体结构及元素成分表征,详细研究了杂化钙钛矿CH3NH3PbI3薄膜在光照以及空气共同作用下的降解机理。研究发现,光诱导下CH3NH3PbI3薄膜会与空气中的氧气发生交互作用,同时生成六方晶态PbI2甚至氧化为非晶态化合物PbI2−2xOx (0.4 < x < 0.6),而其衰减位点主要存在于薄膜与空气接触的表面。降解过程中,由于存在着挥发性分解产物(I2,CH3NH2)的大量丢失,薄膜的表面会产生许多小孔洞,继而形成一种蜂窝状的介孔衰竭通道。而这种衰竭方式主要与光照下钙钛矿中光生电子与氧气结合形成超氧根自由基(O2•−)有关,该基团诱导了CH3NH3PbI3向PbI2和非晶氧化态的转变。本文揭示了空气中光照诱导钙钛矿薄膜的降解机理,这将为未来设计和优化更稳定的钙钛矿太阳能电池提供全面的实验数据与理论支持。
多孔双金属氧化物/碳复合光催化剂对四环素的高效光催化降解
王艺蒙, 张申平, 葛宇, 王臣辉, 胡军, 刘洪来
2020, 36(8): 1905083-0  doi: 10.3866/PKU.WHXB201905083
[摘要]  (287) [HTML全文] (287) [PDF 4342KB] (287)
摘要:
本工作以金属有机框架材料UiO-67为载体,通过原位水解负载TiO2,经焙烧后得到系列ZrxTi/C光催化剂。我们以四环素为典型抗生素在300 W氙灯光源下进行光降解研究,Zr0.3Ti/C复合催化剂表现出优异的光催化效率,对于10 mg·L-1四环素溶液,30 min可以降解98%。光降解速率常数分别是TiO2、纯UiO-67焙烧产物Zr-O-C的16倍和3.7倍。这得益于Zr0.3Ti/C较大的比表面积,对四环素具有优异的吸附性能;同时具有能级匹配的Zr-O-C/TiO2异质结构和高导电性碳材料共掺,有效提高了电子-空穴对的分离与迁移;机理研究表明光照下产生的超氧自由基(O2•-)、羟基自由基(•OH)以及少量的空穴(h+),共同促进了光催化降解四环素。本研究基于吸附和光催化协同作用原理,所提出的高比表面积、双金属活性的复合光催化材料的制备方法,对抗生素等环境污染物光降解治理方面有一定的指导作用。
温度对乙醇电催化氧化的影响
涂昆芳, 李广, 姜艳霞
2020, 36(8): 1906026-0  doi: 10.3866/PKU.WHXB201906026
[摘要]  (202) [HTML全文] (202) [PDF 2526KB] (202)
摘要:
升高温度可以提高反应速率和增加物质的输运,因此通过不同温度下反应机理的研究可以深入理解电催化过程,对催化剂的设计具有指导意义。本工作初步建立了变温原位红外测定方法。采用温控电极,用电势测温法进行温度的校准,实验得出控温仪器加热温度Th与电极表面温度TS的关系为TS = 0.57Th + 7.71 (30 ℃ < Th≤ 50 ℃);TS = 0.62Th + 5.12 (50 ℃ < Th ≤ 80 ℃),误差分析最大温差为1 ℃。利用该方法我们研究了商业Pt/C催化剂在不同温度下乙醇的电氧化过程。从循环伏安图可以明显看到随着温度的升高整体氧化电流增大,起始电位、峰电位均负移,说明热活化使得氧化反应更容易进行;第一个峰电流与第二个峰电流的比值用于定性评估CO2的选择性,对比25 ℃,商业Pt/C催化剂在65 ℃下第一峰提高30%,说明高温有利于C―C键的断裂。对比25 ℃的原位红外谱图,我们发现35 ℃及50 ℃下商业Pt/C催化剂上CO2产物的起始电位负移200 mV,说明高温下,Pt/C催化剂能在更低的电位提供含氧物种;而CH3CHO、CH3COOH起始电位不随温度变化。用CO2与CH3COOH的积分面积比来评估CO2选择性,发现高温低电位其选择性最高,说明高温低电位有利于乙醇完全氧化生成CO2,而高温高电位下表面吸附含氧物种占据了活性位,阻碍C―C键断裂。
单原子分散的Au/Cu(111)表面合金的表面结构与吸附性质
王文元, 张杰夫, 李喆, 邵翔
2020, 36(8): 1911035-0  doi: 10.3866/PKU.WHXB201911035
[摘要]  (265) [HTML全文] (265) [PDF 3321KB] (265)
摘要:
Au-Cu双金属合金纳米颗粒对包括CO氧化和CO2还原等在内的多个反应有较好的催化活性,然而关于其表面性质的研究却相当匮乏。在此工作中,我们通过对低覆盖度的Au/Cu(111)和Cu/Au(111)双金属薄膜退火,制备出了单原子级分散的Au/Cu(111)和Cu/Au(111)合金化表面,并利用高分辨扫描隧道显微镜(STM)和扫描隧道谱(STS)进一步研究了掺杂原子的电子性质及其对CO吸附行为的影响。研究发现,分散在Cu(111)表面的表层和次表层Au单原子在STM上表现出不同衬度。在−0.5 eV附近,前者表现出相较于Cu(111)明显增强的电子态密度,而后者则明显减弱。吸附实验表明表层Au单原子对CO的吸附能力并没有得到增强,甚至会减弱其周围Cu原子的吸附能力。与Au在Cu(111)表面较好的分散相反,Cu原子倾向于钻入Au(111)的次表层,并且形成多原子聚集体。且Cu原子受Au(111)衬底吸电子作用的影响,其对CO的吸附能力明显减弱。这个研究结果揭示了合金表面的微观结构与性质的关联,为进一步阐明Au-Cu双金属催化剂的表面反应机理提供参考。
Article
Catalytic Oxidation of Toluene Over Potassium Modified Mn/Ce0.65Zr0.35O2 Catalyst
Xiaoxiao Lai, Jie Feng, Xiaoying Zhou, Zhongyan Hou, Tao Lin, Yaoqiang Chen
2020, 36(8): 1905047-0  doi: 10.3866/PKU.WHXB201905047
[摘要]  (212) [HTML全文] (212) [PDF 1141KB] (212)
摘要:
Volatile organic compounds (VOCs) are both harmful to human health and the environment; however, catalytic combustion offers a promising method for VOC purification because of its high efficiency without secondary pollution. Although manganese-based catalysts have been well studied for VOC catalytic oxidation, their catalytic activity at low temperature must be improved. Alkali metals as promoters have the potential to modulate the electronic and structural properties of the catalysts, improving their catalytic activity. Herein, a Ce0.65Zr0.35O2 support was prepared by co-precipitation and MnOx/Ce0.65Zr0.35O2 catalysts were obtained through the incipient-wetness impregnation method. The catalytic properties of K-modified MnOx/Ce0.65Zr0.35O2 for toluene oxidation with different molar ratios of K/Mn were investigated. In addition, the catalysts were characterized by XRD, UV/visible Raman, Hydrogen temperature program reduction (H2-TPR), Oxygen temperature programmed desorption (O2-TPD), X-ray photoelectron spectroscopy (XPS) and in situ diffuse reflectance FTIR spectroscopy (DRIFTS) experiments. The results showed that alkali metal doping with K significantly improved the catalytic activity. In particular, when the molar ratio of K/Mn was 0.2, the monolith catalyst Mn/Ce0.65Zr0.35O2-K-0.2 exhibited the best performance with the lowest complete conversion temperature T90 of 242 ℃ at a GHSV of 12000 h−1. The XRD results suggested that MnOx was uniformly distributed on the surface of the catalyst and that Mn4+ partially reduced to Mn3+ on the addition of K. The Raman spectrum demonstrated that with increasing K content, both the β- and α-MnO2 phases coexisted on the Mn/Ce0.65Zr0.35O2-K-0.2 catalyst, increasing the number of surface defect sites. The H2-TPR experiment results confirmed that Mn/Ce0.65Zr0.35O2-K-0.2 exhibited the lowest reduction temperature and good reducibility. From the O2-TPD experiments, it was clear that Mn/Ce0.65Zr0.35O2-K-0.2 contained the most surface adsorbed oxygen species and excellent lattice oxygen mobility, which benefitted the toluene oxidation activity. In addition, the XPS results suggested that the content of surface adsorbed oxygen species of the Mn/Ce0.65Zr0.35O2-K-0.2 catalyst was the highest among all the tested samples. In addition, toluene-TPSR in N2 as measured by in situ DRIFTs analysis demonstrated that available lattice oxygen was present in the Mn/Ce0.65Zr0.35O2-K-0.2 catalyst. Therefore, the Mn/Ce0.65Zr0.35O2-K-0.2 catalyst exhibited the best redox properties and oxygen mobility of the prepared samples and showed excellent activity toward toluene oxidation. Therefore, it was concluded that the addition of an appropriate amount of K improved the redox performance of the catalyst and increased the number of surface defect sites and mobility of the lattice oxygen of the catalyst as well as the concentration of the surface active oxygen species, thereby significantly improving catalytic ability.
Preparation and Characterization of Pt@Au/Al2O3 Core-Shell Nanoparticles for Toluene Oxidation Reaction
Chao Zhang, Sihan Li, Chenliang Wu, Xiaoqing Li, Xinhuan Yan
2020, 36(8): 1907057-0  doi: 10.3866/PKU.WHXB201907057
[摘要]  (230) [HTML全文] (230) [PDF 2461KB] (230)
摘要:
Customizing core-shell nanostructures is considered to be an efficient approach to improve the catalytic activity of metal nanoparticles. Various physiochemical and green methods have been developed for the synthesis of core-shell structures. In this study, a novel liquid-phase hydrogen reduction method was employed to form core-shell Pt@Au nanoparticles with intimate contact between the Pt and Au particles, without the use of any protective or structure-directing agents. The Pt@Au core-shell nanoparticles were prepared by depositing Au metal onto the Pt core; AuCl4− was reduced to Au(0) by H2 in the presence of Pt nanoparticles. The obtained Pt@Au core-shell structured nanoparticles were characterized by transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), high-resolution TEM, fast Fourier transform, powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), and H2-temperature programmed reduction (H2-TPR) analyses. The EDX mapping results for the nanoparticles, as obtained from their scanning transmission electron microscopy images in the high-angle annular dark-field mode, revealed a Pt core with Au particles grown on its surface. Fourier transform measurements were carried out on the high-resolution structure to characterize the Pt@Au nanoparticles. The lattice plane at the center of the nanoparticles corresponded to Pt, while the edge of the particles corresponded to Au. With an increase in the Au content, the intensity of the peak corresponding to Pt in the FTIR spectrum decreased slowly, indicating that the Pt nanoparticles were surrounded by Au nanoparticles, and thus confirming the core-shell structure of the nanoparticles. The XRD results showed that the peak corresponding to Pt shifted gradually toward the Au peak with an increase in the Au content, indicating that the Au particles grew on the Pt seeds; this trend was consistent with the FTIR results. Hence, it can be stated that the Pt@Au core-shell structure was successfully prepared using the liquid-phase hydrogen reduction method. The catalytic activity of the nanoparticles for the oxidation of toluene was evaluated using a fixed-bed reactor under atmospheric pressure. The XPS and H2-TPR results showed that the Pt1@Au1/Al2O3 catalyst had the best toluene oxidation activity owing to its lowest reduction temperature, lowest Au 4d & 4f and Pt 4d & 4f binding energies, and highest Au0/Auδ+ and Pt0/Pt2+ proportions. The Pt1@Au2Al2O3 catalyst showed high stability under dry and humid conditions. The good catalytic performance and high selectivity of Pt@Au/Al2O3 for toluene oxidation could be attributed to the high concentration of adsorbed oxygen species, good low-temperature reducibility, and strong interaction.
亮点
由二氧化碳合成长链羧酸
刘志敏
2020, 36(8): 1912045-0  doi: 10.3866/PKU.WHXB201912045
[摘要]  (247) [HTML全文] (247) [PDF 279KB] (247)
摘要:
对结冰过程中临界冰核的探测
刘忠范
2020, 36(8): 2001013-0  doi: 10.3866/PKU.WHXB202001013
[摘要]  (201) [HTML全文] (201) [PDF 373KB] (201)
摘要:
“一箭双雕”:同时赋予金纳米团簇催化活性和水溶性
刘鸣华
2020, 36(8): 2001014-0  doi: 10.3866/PKU.WHXB202001014
[摘要]  (273) [HTML全文] (273) [PDF 544KB] (273)
摘要:
水/固界面的氢键动力学
江颖
2020, 36(8): 2001023-0  doi: 10.3866/PKU.WHXB202001023
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摘要:
非金属元素催化活性的调控机理
杨金龙
2020, 36(8): 2001026-0  doi: 10.3866/PKU.WHXB202001026
[摘要]  (243) [HTML全文] (243) [PDF 0KB] (243)
摘要:
一种利用精确纳米组装结构调控水下产气速率的普适方法
俞书宏
2020, 36(8): 2001028-0  doi: 10.3866/PKU.WHXB202001028
[摘要]  (247) [HTML全文] (247) [PDF 616KB] (247)
摘要:
锌阳极原位固态电解质界面
陈立泉
2020, 36(8): 2001035-0  doi: 10.3866/PKU.WHXB202001035
[摘要]  (249) [HTML全文] (249) [PDF 582KB] (249)
摘要:
可编程DNA胶束
刘鸣华
2020, 36(8): 2001036-0  doi: 10.3866/PKU.WHXB202001036
[摘要]  (210) [HTML全文] (210) [PDF 873KB] (210)
摘要:
单壁碳纳米管的控制生长与生长动力学
杨金龙
2020, 36(8): 2002014-0  doi: 10.3866/PKU.WHXB202002014
[摘要]  (233) [HTML全文] (233) [PDF 528KB] (233)
摘要:
周期性长程有序介孔钯催化剂用于高效甲酸氧化催化
杨金龙
2020, 36(8): 2003010-0  doi: 10.3866/PKU.WHXB202003010
[摘要]  (229) [HTML全文] (229) [PDF 845KB] (229)
摘要:
专访
专访中国理论与计算化学领军人物:2019年新科院士杨金龙
《物理化学学报》编辑部
2020, 36(8): 1912046-0  doi: 10.3866/PKU.WHXB201912046
[摘要]  (258) [HTML全文] (258) [PDF 334KB] (258)
摘要:
特邀述评
建立学术共同体互信的基金评审机制的尝试与思考
戴亚飞, 高飞雪, 王翠霞, 陈拥军
2020, 36(8): 2003034-0  doi: 10.3866/PKU.WHXB202003034
[摘要]  (212) [HTML全文] (212) [PDF 292KB] (212)
摘要:
完善评审机制是国家自然科学基金委新时代基金改革的重要任务之一。为切实落实该项改革任务,建立符合新时代科学基金资助导向的科学、公正、高效的评审机制,基金委化学部努力探索新的学科基金管理模式,尝试了在通信评审阶段由科学家与学科管理人员共同参与项目的分组、指派,共同完成同行评议专家遴选工作的新模式。本文分析了科学家参与同行评议专家遴选工作的利弊,探讨了如何更好的发挥科学家在同行评议专家遴选工作中的作用,建立学术共同体互信的基金评审机制。
科学基金项目会议评审机制刍议
张国俊, 付雪峰, 戴亚飞, 陈拥军
2020, 36(8): 2003051-0  doi: 10.3866/PKU.WHXB202003051
[摘要]  (303) [HTML全文] (303) [PDF 515KB] (303)
摘要:
项目评审是科学基金管理工作的核心。本文梳理分析了目前科学界日益关注的会议评审过程中存在的问题,重新审视会议评审的意义和功能,提出基于“确认-纠偏-择优”原则的会评评审改革建议和措施。
大处着眼,小处入手——基金委化学科学部2019年基金项目会议评审工作的几点尝试和思考
付雪峰, 黄艳, 崔琳, 陈拥军
2020, 36(8): 2004002-0  doi: 10.3866/PKU.WHXB202004002
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摘要:
国家自然科学基金是我国资助基础研究的主渠道,基金项目的同行评审环节对于自然科学基金资助工作至关重要。本文总结了化学科学部2019年基金项目会议评审工作的一些尝试,以营造良好学术评审环境为着眼点,采用分组会评、规范会评程序、细化会评流程等措施,完善项目会评工作。
浅析基金评审的模糊属性
付雪峰, 戴亚飞, 黄艳, 崔琳, 陈拥军
2020, 36(8): 2004048-0  doi: 10.3866/PKU.WHXB202004048
[摘要]  (219) [HTML全文] (219) [PDF 440KB] (219)
摘要:
同行评议是科学基金项目评审的重要环节。高质量的同行评议是实现基金精准资助的前提和保障。本文以国家自然科学基金通讯评审为例,针对同行评议中出现的评审偏差,探讨了基金评审的模糊属性,提出了通过构建评审结果的模糊集合及一致性函数来解决该问题的可能性,为进一步优化评审结果、实现基金精准资助指出了新方向。
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编委会

发布时间:


《物理化学学报》第4届编委会

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名誉主编

唐有祺

北京大学

顾问编委

包信和

中国科学院大连化学物理研究所

段雪

北京化工大学

付贤智

福州大学

侯建国

中国科学技术大学

黄维

南京工业大学

LIEBER Charles M.

Harvard University

田中群

厦门大学

万立骏

中国科学院化学研究所

吴云东

北京大学

谢晓亮

Harvard University, 北京大学

杨伟涛

 Duke University

姚建年

中国科学院化学研究所

赵新生

北京大学

主编

刘忠范

北京大学

副主编

韩布兴

中国科学院化学研究所

刘鸣华

国家纳米科学中心

申文杰

中国科学院大连化学物理研究所

吴凯

北京大学

杨金龙

中国科学技术大学

庄林

武汉大学

迟力峰

苏州大学

编委

曹勇

复旦大学

陈经广

University of Delaware

陈军

南开大学

崔屹

Stanford University

邓风

中国科学院武汉物理与数学研究所

邓友全

中国科学院兰州化学物理研究所

樊卫斌

中国科学院山西煤炭化学研究所

房喻

陕西师范大学

付红兵

中国科学院化学研究所

傅强

中国科学院大连化学物理研究所

高毅勤

北京大学

郭林

北京航空航天大学

郝京诚

山东大学

侯文华

南京大学

金荣超

Carnegie Mellon University

来鲁华

北京大学

李朝军

McGill University

李隽

清华大学

李象远

四川大学

梁万珍

厦门大学

刘海超

北京大学

刘洪来

华东理工大学

刘述斌

University of North Carolina

刘义

武汉大学

刘志敏

中国科学院化学研究所

罗小民

中国科学院上海药物研究所

马晶

南京大学

孟庆波

中国科学院物理研究所

邵翔

中国科学技术大学

孙俊奇

吉林大学

谭蔚泓

湖南大学

唐智勇

国家纳米科学中心

王键吉

河南师范大学

王鹏

中国科学院长春应用化学研究所

王心晨

福州大学

王永锋

北京大学

魏子栋

重庆大学

翁羽翔

中国科学院物理研究所

吴鹏

华东师范大学

夏永姚

复旦大学

许国勤

National University of Singapore

杨俊林

国家自然科学基金委员会

余家国

武汉理工大学

尉志武

清华大学

占肖卫

北京大学

张东辉

中国科学院大连化学物理研究所

张浩力

兰州大学

张锦

北京大学

章俊良

上海交通大学

周永贵

中国科学院大连化学物理研究所

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发布时间: 2018-05-02


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通讯地址:北京市北京大学化学学院物理化学学报编辑部

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发布日期:2009-06-24 浏览: