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

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.