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Interaction of alkali metals with the Fe3O4(1 1 1) Surface
Authors:Tao Yang  Yong-Wang Li  Haijun Jiao
Institution:a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, PR China
b Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany
Abstract:The adsorption and interaction of alkali metals (Li, Na, K, Rb and Cs) with the Fetet1-terminated Fe3O4(1 1 1) surface have been computed at the level of density functional theory. At low coverage, adsorption of alkali metals on site-1 (Oa-Oc-Od) is energetically more favorable than on site-2 (Oa-Oc-Od). Li has the strongest adsorption energy, followed by K, Rb, Cs and Na. The computed net charges show that the alkali metals can donate electrons to surface Fe and O atoms in the order of Li < Na < K ≈ Rb ≈ Cs. It is also noted that increasing the coverage does not significantly improve the promoting effect of alkali metals. In addition, alkali metals can move facilely on the Fe3O4(1 1 1) surface.
Keywords:Alkali metals  Magnetite  Electron transfer  DFT
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