Oxidation of the hexagonal Mo2C(101) Surface by H2O dissociative adsorption

摘要：

Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption was investigated by using periodic density functional theory.At coverage (θH2O) up to 0.5 ML,all H2O molecules adsorb on the top of surface MoA atoms,while further H2O adsorption relies only on hydrogen bonding at θH2O ＞ 0.5 ML.

作者: Xinxin Tian Tao Wang Haijun Jiao

作者单位: Institute of Molecular Science,Shanxi University,Taiyuan,030006 SUNCAT Center for Interface Science and Catalysis,Department of Chemical Engineering,Stanford Univer Leibniz-Institut für Katalyse e.V. an der Universit(a)t Rostock,Albert-Einstein Strasse 29a,18059 Ro

会议类型: 国内会议

会议名称: 第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)

会议地点: 太原

会议语种:英文

页码: 114-114

在线出版日期: 2018-05-01（万方平台首次上网日期，不代表论文的发表时间）