太原理工大学学报2017，Vol.48Issue(3)：327-333,7.DOI:10.16355/j.cnki.issn1007-9432tyut.2017.03.008
NiMn双金属与MgO载体间的相互作用对氢气解离的影响
Influence of Interaction Between NiMn Bimetal and MgO Support on H2 Dissociation
摘要
Abstract
Density functional theory has been employed to investigate the interaction between NiMn bimetal and MgO support,further to investigate the influence of the interaction on H adsorption and H2 dissociation,and the results were compared with those on Ni/MgO.Two catalyst models,i.e.,perfect and defective MgO supported Ni2Mn2 clusters were built to represent the modeling catalyst.The results show that the interaction of defective MgO and active component Ni2Mn2 is stronger than that between perfect MgO and active component Ni2Mn2,and the adsorption of H on defective Ni2Mn2/MgO is stronger than that on perfective one,and further,H2 dissociation is favorable on defective Ni2 Mn2/MgO compared that on perfect Ni2 Mn2/MgO.Compared to MgO supported Ni4,the addition of a second metal Mn makes the interaction between active component and MgO support decrease,correspondingly,the ability of H adsorption is increased while the ability of H2 dissociation is reduced.This study provides the theoretical clue for experimental preparation to modify the interaction of metal and support through addition a second metal,further to tune the catalyst performance.关键词
双金属催化剂/MgO载体/密度泛函理论(DFT)/氢吸附/氢气解离/NiMn双金属Key words
bimetal catalyst/MgO support/density functional theory(DFT)/hydrogen adsorption/hydrogen dissociation/NiMn bimetal分类
化学化工引用本文复制引用
秦桥云,王宝俊,李凯,刘红艳..NiMn双金属与MgO载体间的相互作用对氢气解离的影响[J].太原理工大学学报,2017,48(3):327-333,7.基金项目
国家自然科学基会资助项目(21276171,1506120,21576178) （21276171,1506120,21576178）
山西省回国留学人员基金项目(2016-104) （2016-104）
