title: Structures of seven molybdenum surfaces and their coverage dependent hydrogen adsorption.
abstract: Systematic density functional theory calculations and ab initio atomistic thermodynamics were applied to investigate the stability of seven metallic Mo surfaces [(110), (211), (111), (321), (310), (210) (100)] and their coverage dependent hydrogen adsorption. Only dissociative hydrogen adsorption is favored on these surfaces up to more than one monolayer saturation coverage. The computed hydrogen desorption temperatures on Mo(100) at 500 K and on Mo(110) at 410 K are in agreement with the available temperature-programmed desorption results. Under the consideration of H2 as the reduction reagent in Mo catalyst preparation, the computed surface morphology of Mo single crystal shows only exposed (110), (211) and (100) at high temperature; and the estimated surface proportion order of (110) > (211) > (100) agrees very well with the X-ray diffraction detected intensity order of (110) > (211) > (100). Surface reconstruction upon hydrogen adsorption has also been discussed.
authors.affiliation: Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein Strasse 29a, 18059 Rostock, Germany. haijun.jiao@catalysis.de.
authors.forename: Tao
authors.initials: T
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, P. R. China.
authors.forename: Xinxin
authors.initials: X
authors.lastname: Tian
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, P. R. China and National Energy Center for Coal to Liquids, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Yang
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, P. R. China and National Energy Center for Coal to Liquids, Synfuels China Co., Ltd, Huairou District, Beijing, 101400, China.
authors.forename: Yong-Wang
authors.initials: YW
authors.lastname: Li
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, P. R. China.
authors.forename: Jianguo
authors.initials: J
authors.lastname: Wang
authors.affiliation: Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein Strasse 29a, 18059 Rostock, Germany. haijun.jiao@catalysis.de.
authors.forename: Matthias
authors.initials: M
authors.lastname: Beller
authors.affiliation: Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein Strasse 29a, 18059 Rostock, Germany. haijun.jiao@catalysis.de and State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, P. R. China.
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao