原子与分子物理学报2024，Vol.41Issue(4)：83-90,8.DOI:10.19855/j.1000-0364.2024.042004
团簇NiPS3异构转化热力学与动力学分析
Thermodynamic and kinetic analysis of cluster NiPS3 isomerization
摘要
Abstract
In order to explore the stability of cluster NiPS3 and the mechanism of isomerization transformation,in this paper,density functional theory was used to optimize the initial configuration of cluster NiPS3 and calculate the isomerization under the quantum chemistry calculation level of B3LYP/def2-tzvp.Ten optimal configura-tions and seven isomerization transformation types were obtained.Based on the thermodynamics and kinetics of chemical reactions,the following conclusions are drawn:the isomerization transformation of cluster NiPS3 de-pends on the bonding and bonded breaking between non-metal and non-metal.The greater the difference be-tween the stability of reactants and products,the more thorough the reaction.Except reaction 2(2)→1(4),other i-somerization reactions are more spontaneous at low temperature.The isomerization reaction tends to proceed in the forward direction,that is to say,the higher energy configuration is easier to convert to the lower energy configura-tion.Configurational 1(2),configurational 2(2)and configurational 1(4)are the final products of cluster NiPS3 isom-erization,and could be given priority in the research,development and production of related materials.关键词
团簇NiPS3/密度泛函理论/异构转化/过渡态理论/范特霍夫方程Key words
Cluster NiPS3/Density functional theory/Isomerization conversion/Transition-state theory/Van't Hoff equation分类
化学化工引用本文复制引用
宋静丽,方志刚,刘立娥,魏代霞,原琳..团簇NiPS3异构转化热力学与动力学分析[J].原子与分子物理学报,2024,41(4):83-90,8.基金项目
国家自然科学基金重点项目(51634004) （51634004）
国家级大学生创新创业训练计划(202110146027,20201014600,202010146016) （202110146027,20201014600,202010146016）
辽宁省大学生创新创业训练计划项目(202110146049,202110146052,202110146030,202110146055,202110146040,202110146056) （202110146049,202110146052,202110146030,202110146055,202110146040,202110146056）
