DFT studies of the pH dependence of the reactivity of methanol on a Pd(111) surface

摘要：

　　The reactivity of methanol catalyzed by Pd(1 1 1) in neutral, acid and alkaline solution is studied with DFT method.A water bilayer with one methanol molecule on the Pd(1 1 1) is used to simulate the environment of methanol in aqueous solution.Acid or alkaline solution is simulated by using one HCl or one NaOH molecule to substitute for one water molecule next to methanol molecule, separately.It has been found that methanol molecule cannot be activated in neutral and acid but he activated noticeably in alkaline solution.

关键词： Reactivity Solution/Pad(111) Methanol DFT

作者: X.Q.Qi Z.D.Wei L.L.Li L.Li M.B.Ji Y.Zhang M.R.Xia X.L.Ma

作者单位: State Key Laboratory of Power Transmission Equipment & System Security and New Technology,College of State Key Laboratory of Power Transmission Equipment & System Security and New Technology,College of

会议类型: 国内会议

会议名称: 第七届国际分子模拟与信息技术应用学术会议

会议地点: 苏州

会议语种:英文

页码: 156-161

在线出版日期: 2014-10-26（万方平台首次上网日期，不代表论文的发表时间）