原子与分子物理学报2024，Vol.41Issue(5)：1-8,8.DOI:10.19855/j.1000-0364.2024.051001
NiTi+催化甲基环己烷脱氢的密度泛函理论研究
Density functional theory study on NiTi+catalytic dehydrogenation of methylcyclohexane
摘要
Abstract
Organic liquid hydrogen storage is a promising hydrogen storage method.Studying the catalytic mecha-nism of hydrogen storage-release at the atomic level is an important way to find efficient and low-cost cata-lysts.The reaction mechanism of stepwise dehydrogenation of methylcyclohexane(MCH)to toluene under the ca-talysis of transition metal dimer ion NiTi+was studied by density functional theory(DFT)method,and the ener-gy changes of reactants,intermediates and products were investigated.The wave function analysis method was used to observe the change of atomic charge during the reaction,and the properties such as the density of states(DOS)of the initial compound were analyzed.The results show that the reaction between NiTi+and methylcyclo-hexane is an exothermic reaction on the mixed potential energy surface.The three dehydrogenation molecular mechanisms are similar.The overall exothermic heat of the reaction is-12.19 kcal·mol-1.The intermediates methylcyclohexene and methylcyclohexadiene were obtained,which were consistent with the experimental re-sults.The rate-determining step of the whole reaction is IM10→TS10 during the third dehydrogenation reaction.关键词
脱氢/密度泛函理论/态密度/反应机理/NiTi+/甲基环己烷Key words
Dehydrogenation/Density functional theory/Density of states/Reaction mechanism/NiTi+/Meth-ylcyclohexane分类
化学化工引用本文复制引用
索娇,陈琳,赵贯甲,尹建国,马素霞..NiTi+催化甲基环己烷脱氢的密度泛函理论研究[J].原子与分子物理学报,2024,41(5):1-8,8.基金项目
国家自然科学基金(51976132) （51976132）
山西省科技计划揭榜招标项目(202001101014) （202001101014）
