Structure sensitivity of double bond isomerization of butene over MgO surfaces:A periodic DFT study

摘要：

　　Using periodic density functional theory calculations,the double bond isomerizatiou of 1-butene to 2-butene over MgO surfaces with and without structure defects is investigated.The basicity of these surfaces was characterized by the adsorption of H2O and CO2.The isomerization process involves two steps:(i) the of H atom from 1-butene to form chemisorhed 2-butenide with allyl group and (ii) the attack of H atom on such species to form 2-botene.It is round that the isomerization barrier is lower over the stepped surface than on the flat surface and kinked sites.The modification of the surface structure to increase the content of stepped sites is thus one of the ways to improve the isomerization activity of double bond in butene.

关键词： Double bond isomerization Butene MgO Density functional theory calculations

作者: Chuan-Ming Wang Yang-Dong Wang Jing Dong Su Liu Zai-Ku Xie

作者单位: shanghai Research Institute of Petrochemical Technology,SINOPEC,Shanghai 201208, China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 487-491

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）