Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation
- Received Date: 2004-01-20
- PdH， Hydrogen isotopes， Thermodynamic functions /
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.
|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|