【无机化学学报】doi: 10.11862/CJIC.20240064
为了探索AlN在光电器件的潜在应用,基于密度泛函理论,采用第一性原理计算了本征AlN和稀土元素La、Yb掺杂AlN体系的光电特性和磁性。计算结果表明:本征AlN的带隙为6.060 eV。掺入La和Yb后都在导带底产生了杂质能级,使得电子从价带到导带所需的激发能量更低,有利于光学跃迁,从而改善AlN的光学性能。Yb掺杂后自旋向上和自旋向下的价带发生了劈裂,说明Yb掺杂后产生了磁性。La、Yb替位掺杂AlN后,光吸收带边向左往低能方向移动,发生了红移现象。掺杂La和Yb后AlN体系的静态介电常数由4.63分别增大为5.14、280.44,说明掺杂之后增强了体系耐高压特性;静态折射率则由2.12分别增大为2.26、17.06,改善了AlN的光学性质。
【无机化学学报】doi: 10.11862/CJIC.20230276
采用原位生长法制备水滑石衍生Ni-La/Al2O3催化剂,并用于CO2甲烷化反应,以研究La掺杂量对所得催化剂形貌结构及催化性能的影响。利用电感耦合等离子体发射光谱、X射线衍射、氢气程序升温还原、低温氮气吸附-脱附、扫描电镜和透射电镜对催化剂的形貌结构进行分析。结果表明,适宜的La掺杂量能够提高活性金属Ni在载体中的分散性,减弱Ni与载体的相互作用,并且改善催化剂的孔隙结构,提高催化剂的比表面积。CO2甲烷化性能表明,当Ni负载量(质量分数)为30%、La掺杂量(质量分数)为10%时,催化剂30Ni-10La/Al2O3具有较优的催化性能;350℃时其CO2转化率及CH4产率分别达到91.9%和91.5%,并且连续测试60 h后催化性能基本保持不变。
【无机化学学报】doi: 10.11862/CJIC.20240206
采用传统固相法制备了La3+掺杂的0.28Pb (In1/2Nb1/2) O3-0.32Pb (Zn1/3Nb2/3) O3-0.3PbTiO3-0.1PbZrO3(PIN-PZN-PZT)四元压电陶瓷,研究了La3+掺杂量对PIN-PZN-PZT四元压电陶瓷微观结构和电学性能的影响。结果表明:引入La3+可以增强压电陶瓷局部结构异质性,进而提升介电弛豫特性并提高压电性能。当La2O3含量为1.5%时,获得了兼具高电致应变(0.23%)和高居里温度(206℃)的压电陶瓷材料。
【无机化学学报】doi: 10.11862/CJIC.20240104
The electronic structure, magnetic, and optical properties of two-dimensional(2D) GaSe doped with rare earth elements X (X=Sc, Y, La, Ce, Eu) were calculated using the first-principles plane wave method based on density functional theory. The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indirect bandgap of 2.661 1 eV. The spin-up and spin-down channels of Sc-, Y-, and La-doped 2D GaSe are symmetric, they are non-magnetic semiconductors. The magnetic moments of Ce- and Eu- doped 2D GaSe are 0.908μB and 7.163μB, which are magnetic semiconductors. Impurity energy levels appear in both spin-up and spin-down channels of Eu-doped 2D GaSe, which enhances the probability of electron transition. Compared with intrinsic 2D GaSe, the static dielectric constant of the doped 2D GaSe increases, and the polarization ability is strengthened. The absorption spectrum of the doped 2D GaSe shifts in the low-energy direction, and the red-shift phenomenon occurs, which extends the absorption spectral range. The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region, and the improvement of Eu-doped 2D GaSe is the most obvious.
【无机化学学报】doi: 10.11862/CJIC.20240238
通过相转化共带浇筑法制备了一种基于Li6.4La3Zr1.4Ta0.6O12(LLZTO)固态电解质和3D多孔结构的铜复合层的集流体。LLZTO的加入为锂离子提供了丰富的离子传输通道与成核位点,而且具有3D多孔结构的铜为复合材料提供了丰富的比表面积,并可容纳大量的死锂等其他负极反应的副产物,同时相转化共带浇筑法操作简便,适合大面积商业化运用。制备的Cu-LLZTO@Li对称电池在4 mA·cm-2的电流密度下实现了280 h的长循环寿命与25 mV的超低电压滞后,相较于铜箔和3D-Cu分别提升了4倍和3倍。得益于稳定的固态电解质(SEI)膜与无锂枝晶的生成,Cu-LLZTO@Li对称电池相较于Cu foil@Li和3D-Cu@Li对称电池表现出最低的欧姆电阻(2.749 Ω·cm-2)和界面电阻(0.544 Ω·cm-2)。Cu-LLZTO半电池在70圈循环中未产生软短路并保持了98.4%的库仑效率,循环中的充放电电压平台始终维持在0.15 V的较低水平。