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Adsorption Study of Hydrogen Isotopes on Metal Palladium Surface by Quantum Mechanism Computation
Wang Heyi*1, Fu Yibei1, Zhu Zhenghe2
1.Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900;2.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
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.
Key words:  PdH, Hydrogen isotopes, Thermodynamic functions
FundProject:
金属钯表面吸附氢同位素的量子力学计算
王和义*1, 傅依备1, 朱正和2
1.中国工程物理研究院核物理与化学研究所,绵阳,621900;2.四川大学原子分子物理研究所,成都,610065
摘要:
基于原子分子反应静力学和群论,应用密度泛函方法B3P86,对H(D,T)用基集合6-311G**,对Pd用基集合SDD**,优化后进行势能面扫描,得到各分子的微观性质,包括构形、多重性、能量、电子状态、键角、平衡键长、谐振频率、谐性力常数和离解能,得到H2(D2,T2)和PdH(PdD,PdT)的电子状态分别为 1Σ+g(D∞v)和 2Σ+(C∞v),离解能分别为4.5918和2.6268 eV.并进一步计算得到反应过程的△Hf °、△Sf °、△Gf°和平衡压力,并导出他们与温度的函数关系,计算结果与实
关键词:  PdH (D,T)  氢同位素分子  热力学函数
DOI:10.1088/1674-0068/18/3/341-345
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