Wang Heyi, Fu Yibei, Zhu Zhenghe. Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 341-345. doi: 10.1088/1674-0068/18/3/341-345
Citation: Wang Heyi, Fu Yibei, Zhu Zhenghe. Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 341-345. doi: 10.1088/1674-0068/18/3/341-345

Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation

doi: 10.1088/1674-0068/18/3/341-345
Funds:  Project supported by the Science and Technology Project of China Academy of Engineering Physics (20000547).
  • Received Date: 2004-01-20
  • Based on atomic and molecular reaction statics and group theory, the density functional method (B3P86) with basis sets SDD** for Pd and 6-311G** for H(D and T) have been used, and the ground states of H2(D2,T2) and PdH(PdD,PdT) are derived to be 1Σ+g(D∞v) and 2Σ+(C∞v), respectively, the dissociation energy of H2(D2,T2) and PdH(PdD,PdT) are 4.5918 and 2.6268 eV, respectively. The △Hf°,△Sf°and △Gf° from those reactions and the relationship of the equilibrium pressure with the temperature are obtained. It indicates that these results have good accordance with experimental data.
  • 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(985) PDF downloads(1145) Cited by()

Proportional views
Related

Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation

doi: 10.1088/1674-0068/18/3/341-345
Funds:  Project supported by the Science and Technology Project of China Academy of Engineering Physics (20000547).

Abstract: Based on atomic and molecular reaction statics and group theory, the density functional method (B3P86) with basis sets SDD** for Pd and 6-311G** for H(D and T) have been used, and the ground states of H2(D2,T2) and PdH(PdD,PdT) are derived to be 1Σ+g(D∞v) and 2Σ+(C∞v), respectively, the dissociation energy of H2(D2,T2) and PdH(PdD,PdT) are 4.5918 and 2.6268 eV, respectively. The △Hf°,△Sf°and △Gf° from those reactions and the relationship of the equilibrium pressure with the temperature are obtained. It indicates that these results have good accordance with experimental data.

Wang Heyi, Fu Yibei, Zhu Zhenghe. Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 341-345. doi: 10.1088/1674-0068/18/3/341-345
Citation: Wang Heyi, Fu Yibei, Zhu Zhenghe. Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 341-345. doi: 10.1088/1674-0068/18/3/341-345

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return