Effects of catalyst surface and hydrogen bond on ethanol dehydrogenation to ethoxy on Cu catalysts

摘要：

　　Ethanol and ethanol dimer dehydrogenation to ethoxy on Cu surfaces were studied using DFT calculations with the PBE/DNP method.The dehydrogenation barrier decreases from 1.15 eV on Cu(111) to 0.72 eV on Cu(1 10)and further to 0.67 eV on Cu(100).The presence of hydrogen bond decreases the barrier to 1.02 eV on Cu(111) and 0.67 eV on Cu(110), but increases the barrier to 0.75 eV on Cu(100).Thus,the most effective catalyst surface is the clean Cu(100) and the ethanol adsorbed Cu(110).These results were analyzed based on the d-band center theory and the structural information of the adsorbed molecules.

作者: Kang Sun Minhua Zhang Lichang Wang

作者单位: Key Laboratory of Ministry of Education for Green Chemical Technology and Tianjin University-SINOPEC Key Laboratory of Ministry of Education for Green Chemical Technology and Tianjin University-SINOPEC

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: 516-521

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）