Pd_2Y一氢化反应热力学函数的探讨  

The Thermodynamic Characteristics of Pd_2Y-H System

作　　者：潘维[1] 姜永超 李永平 徐丽萍 于桂凤 PAN Wei;JIANG Yongchao;LI Yongping;XU Liping;YU Guifeng(College of Chemistry and Pharmaceutical Sciences,Qingdao Agricultural University,Qingdao 266109,China;College of Science and Information,Qingdao Agricultural University)

机构地区：[1]青岛农业大学化学与药学院,山东青岛266109 [2]青岛农业大学理学与信息科学学院

出　　处：《青岛农业大学学报（自然科学版）》2018年第1期69-72,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)

摘　　要：用密度泛函理论B3LYP方法,Pd、Y原子运用相对论有效原子实势(RECP),H原子用6-311++g**基函数,对Pd_2YH的结构进行优化。计算表明:Pd_2YH分子的基态珟~1Α_1。用分子总能量中的振动能代替固态能量,振动熵代替固态熵的近似方法,考虑到电子能量的变化,得到了不同温度下固态Pd_2YH(Pd_2YD、Pd_2YT)的生成焓以及生成熵。这为进一步研究钯钇体系的渗氢性能提供了理论基础。Density functional method was used to optimize the microcosmic characteristics of Pd 2YH molecule.Relativistic effective core potential(RECP)was applied to replace the electrons of inner core atoms of Pd and Y atom respectively,while 6-311++g**basis set was used for H atom.Based on the theory of the value of the energy(entropy)in the solid state of Pd 2YH molecule was assumed to be the electronic and vibrational energy(entropy)of single Pd 2YH molecule,enthalpy of formation Hθ,entropy of formationΔSθand gibbs free-energy of formationΔGθof Pd 2YH at solid state were determined.

关 键 词：Pd2YH 分子结构 生成焓 生成熵 

分 类 号：O647[理学—物理化学]