Luo Deli, Meng Daqiao, Jiang Gang, Zhu Zhenghe, Xue Weidong. Quantmn Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Cobalt[J]. Chinese Journal of Chemical Physics , 2002, 15(2): 88-92. doi: 10.1088/1674-0068/15/2/88-92
Citation: Luo Deli, Meng Daqiao, Jiang Gang, Zhu Zhenghe, Xue Weidong. Quantmn Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Cobalt[J]. Chinese Journal of Chemical Physics , 2002, 15(2): 88-92. doi: 10.1088/1674-0068/15/2/88-92

Quantmn Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Cobalt

doi: 10.1088/1674-0068/15/2/88-92
  • Received Date: 2001-05-28
  • The thermodynamic functions for the hydrogenating of metal or alloy are very important for hydrogen storage material design. Density functional (B3LYP/SDD) method with Relativistic Effective Core Potential (RECP) have been used to optimize the structure, and to calculate energy E, entropy S and enthalpy H of CoH (D,T). The multiply of the ground state CoH is three, and Re, D 0, ωe are 0.152 nm, 277.84 kJ/mol and 1321 cm-1 respectively, these parameters are agreement with the experimental ones. Considering the characteristics of different motion types, the electronic and vibration energy or entropy of the molecules are assumed to be the corresponding values of their solid states.ΔH , ΔS , ΔG and hydrogen equilibrium pressure of the hydrogenating reaction have been calculated based on this approximation and very obvious isotope effects have been observed. The results show that the present method is reasonable to theoretical study on the thermodynamic functions of hydrogen-storage materials.
  • 加载中
  • 加载中
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

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1322) PDF downloads(1107) Cited by()

Proportional views
Related

Quantmn Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Cobalt

doi: 10.1088/1674-0068/15/2/88-92

Abstract: The thermodynamic functions for the hydrogenating of metal or alloy are very important for hydrogen storage material design. Density functional (B3LYP/SDD) method with Relativistic Effective Core Potential (RECP) have been used to optimize the structure, and to calculate energy E, entropy S and enthalpy H of CoH (D,T). The multiply of the ground state CoH is three, and Re, D 0, ωe are 0.152 nm, 277.84 kJ/mol and 1321 cm-1 respectively, these parameters are agreement with the experimental ones. Considering the characteristics of different motion types, the electronic and vibration energy or entropy of the molecules are assumed to be the corresponding values of their solid states.ΔH , ΔS , ΔG and hydrogen equilibrium pressure of the hydrogenating reaction have been calculated based on this approximation and very obvious isotope effects have been observed. The results show that the present method is reasonable to theoretical study on the thermodynamic functions of hydrogen-storage materials.

Luo Deli, Meng Daqiao, Jiang Gang, Zhu Zhenghe, Xue Weidong. Quantmn Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Cobalt[J]. Chinese Journal of Chemical Physics , 2002, 15(2): 88-92. doi: 10.1088/1674-0068/15/2/88-92
Citation: Luo Deli, Meng Daqiao, Jiang Gang, Zhu Zhenghe, Xue Weidong. Quantmn Mechanical Calculation of the Adsorption of Hydrogen Isotopes on Metallic Cobalt[J]. Chinese Journal of Chemical Physics , 2002, 15(2): 88-92. doi: 10.1088/1674-0068/15/2/88-92

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return