摘要
由于Pd_2Y具有优异的渗氢性能,基于Gaussian98程序得到的Pd_2Y、Pd_2YH的平衡结构常数及电子-振动近似理论得到的热力学函数,借鉴四川大学朱正和教授课题组提出的气-固多相反应的溶解度近似方法,对H2在Pd_2Y中的溶解性能进行了研究。结果表明,H2在Pd_2Y中的溶解度为S=-0.65exp7628.47RT,为进一步研究H2的扩散行为提供了良好的理论基础。
Pd2 Y alloy membrane has attracted great attention these days for the higher durability and better hydrogen permeation ability. However, practical application of Pd2 Y alloy membrane was hindered due to the lack of theoretical investigation. From the perspective of atomic and molecular theory, the changing mechanism of chemical reaction could be obtained according to the system microscopic structural change. Accordingly, density functional method was used to optimize Pdz YH molecules with relativistic effective core potential （ RECP） for Pd and Y atom, and 6 - 311 ＋ ＋ G ？ ？ basis set for H atom. Based on the ther modynamic function of Pd2 H, the solubility of H2 in Pd2 Y was described as S=-0.85exp｜7628.47/RT｜ , which is the basis of kinetics of permeability hydrogen.
作者
潘维
刘杰
王娟
刘永萍
于桂凤
AN Wei;LIU Jie;WANG Juan;LIU Yongping;YU Guifeng(Colliege of Chemistry and Pharmaceutical Science潭,Qingdao Agricultural University,Qingdao 266109,China;College of Science and Information,Qingdao Agricultural University)
出处
《青岛农业大学学报（自然科学版）》
2018年第2期148-151,共4页
Journal of Qingdao Agricultural University(Natural Science)
基金
青岛农业大学博士启动基金(663/1117011)
山东省高等学校科学技术计划项目(J117KA016)
