Home

Citation: Guo Guolin, Shang Zhenhai, Tang Youqi. CNDO CALCULATIONS FOR DECOMPOSITION OF FORMALDEHYDE ON Ni (110) SURFACE[J]. Acta Physico-Chimica Sinica, ;1987, 3(03): 306-312. doi: 10.3866/PKU.WHXB19870315 shu

CNDO CALCULATIONS FOR DECOMPOSITION OF FORMALDEHYDE ON Ni (110) SURFACE

1.
Laboratory for Structure of matter; Institule of Physical Chemistry; Department of Chemistry; Peking University

Received Date: 27 December 1985
Available Online: 15 June 1987

CNDO calculations for decomposition of formaldehyde on Ni(110) surface are carried out. The adsorption models of formaldehyde on Ni(110) surface have been proposed(Fig.3). The total energies of the various models were minimized by cha- nging the Ni-O distance(Fig.6), the equilibrium distances and the adsorotion ener- gies at the equilibrium distances have been obtained(table 2). The relative sta- bilities of the various models are as follows:
fourfold hollow site bridge site lying adsorption top site
The point group symmery that is pressrved during the decompoiton has been analysed. According to the concept of conservation of orbital symmetry, the decomposition of formaldehyde is thermally forbidden (Fig.4). the d orbital of Ni makes the thermal reaction symmetry allowed. In this way, we illustrated the catalystic effect of nickel.
From the data of binding energies, atomic net charge and Mulliken bond order (table 3), it can be concluded that lying adsorption may be as the intermediate tate which is more favourable for the decompoition of formaldehyde than other adsorption models.
1. [1]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
2. [2]
  Cen Zhou , Biqiong Hong , Yiting Chen . Application of Electrochemical Techniques in Supramolecular Chemistry. University Chemistry, 2025, 40(3): 308-317. doi: 10.12461/PKU.DXHX202406086
3. [3]
  Jinghan Xu , Yang Wang , Donghui Wei . Drawing Cross-Sectional Contour Maps of π Molecular Orbitals. University Chemistry, 2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023
4. [4]
  Xingyuan Lu , Yutao Yao , Junjing Gu , Peifeng Su . Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074
5. [5]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
6. [6]
  Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
7. [7]
  Jiying Liu , Zehua Li , Wenjing Zhang , Donghui Wei . Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085
8. [8]
  Yongmei Liu , Lisen Sun , Zhen Huang , Tao Tu . Curriculum-Based Ideological and Political Design for the Experiment of Methanol Oxidation to Formaldehyde Catalyzed by Electrolytic Silver. University Chemistry, 2024, 39(2): 67-71. doi: 10.3866/PKU.DXHX202308020
9. [9]
  Wenbing Hu , Jin Zhu . Flipped Classroom Approach in Teaching Professional English Reading and Writing to Polymer Graduates. University Chemistry, 2024, 39(6): 128-131. doi: 10.3866/PKU.DXHX202310015
10. [10]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
11. [11]
  Xinxin JING , Weiduo WANG , Hesu MO , Peng TAN , Zhigang CHEN , Zhengying WU , Linbing SUN . Research progress on photothermal materials and their application in solar desalination. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1033-1064. doi: 10.11862/CJIC.20230371
12. [12]
  Xu Liu , Chengfang Liu , Jie Huang , Xiangchun Li , Wenyong Lai . Research on the Application of Diversified Teaching Models in the Teaching of Physical Chemistry. University Chemistry, 2024, 39(8): 112-118. doi: 10.3866/PKU.DXHX202402021
13. [13]
  Tingting XU , Wenjing ZHANG , Yongbo SONG . Research advances of atomic precision coinage metal nanoclusters in tumor therapy. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2275-2285. doi: 10.11862/CJIC.20240229
14. [14]
  Jiaxun Wu , Mingde Li , Li Dang . The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes. University Chemistry, 2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098
15. [15]
  Jiahui CHEN , Tingting ZHENG , Xiuyun ZHANG , Wei LÜ . Research progress of near-infrared absorption inorganic nanomaterials in photothermal and photodynamic therapy of tumors. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2396-2414. doi: 10.11862/CJIC.20240106
16. [16]
  Yi Li . Exploring the New Teaching Mode of the General Education of Polymer Science by Integrating Aesthetics, Ideological and Political Ideas: Teaching Practice of the General Education Course “Appreciation of Aesthetics in the Polymer World”. University Chemistry, 2025, 40(4): 20-26. doi: 10.12461/PKU.DXHX202402031
17. [17]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
18. [18]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS₂惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024
19. [19]
  Yanhui Sun , Junmin Nan , Guozheng Ma , Xiaoxi Zuo , Guoliang Li , Xiaoming Lin . Exploration and Teaching Practice of Ideological and Political Elements in Interface Physical Chemistry: Taking “Additional Pressure on Curved Surfaces” as an Teaching Example. University Chemistry, 2024, 39(11): 20-27. doi: 10.3866/PKU.DXHX202402023
20. [20]
  Yaofeng Yuan , Keyin Ye , Chunfa Xu , Hong Yan , Yuanming Li . Fostering an International Perspective in Postgraduate Student Teaching: A Case Study of the Organic Structure Analysis Course. University Chemistry, 2024, 39(6): 145-150. doi: 10.3866/PKU.DXHX202402024

Get Citation

PDF

XML

Metrics

PDF Downloads(1682)
Abstract views(1894)
HTML views(30)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return