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	A first-principles study of adsorption of metal adatoms on ultrathin oxide film FeO/Ru(0001) in the presence of CO; 一氧化碳气氛下金属原子在超薄氧化物膜FeO/Ru(0001)上吸附的第一性原理研究
	欧阳润海 ; Li WX(李微雪)
	2010-08-23
会议名称	18th international vacuum congress
会议日期	2010-8-23
会议地点	中国
其他题名	一氧化碳气氛下金属原子在超薄氧化物膜feo/ru(0001)上吸附的第一性原理研究
页码	--/2
通讯作者	李微雪
中文摘要	a first-principles study of adsorption of metal adatoms on ultrathin oxide film feo/ru(0001) in the presence of co run-hai ouyang, wei-xue li* state key laboratory of catalysis，dalian institute of chemical physics, chinese academy of sciences, dalian 116023, china *e-mail address: wxli@dicp.ac.cn abstract: in recent years much attention has been paid to ultra-thin oxide (uto) films deposited on transition metals (tm) because it acts as a suitable model to explore the oxides themselves. moreover, uto have been shown to have many special properties different form bulk oxides and emerge as novel materials that have many potential applications in microelectronics, magnetics, environmental protection and heterogeneous catalysis [1]. one particularly interesting uto is the uncompensated polar thin oxide film epitaxially grown on metal supports. the polar thin oxide film feo(111)/pt(111) [2] shows attractive and rich chemical properties such as self-ordering distribution of au atoms and magnesium phthalocyanine molecules, promoted low temperature co oxidation [3, 4, 5] etc. however, theoretical understanding of chemistry of the feo/tm surfaces as well as its interaction with metal adatoms and reactants at microscopic point of views remain a challenge, because the first-principles study of the superstructure feo/tm is computational prohibited yet. in this talk, we present first density functional theory study of the adsorption of late tm adatoms on feo/ru(0001) in the presence of carbon monoxide based on massive computational platform. in the absence of carbon monoxide, we find that the adsorption of these adatoms shows a distinct preference and behavior on the different feo domains. for the 3d and 4d tm adatoms, it prefers to coordinate with three-fold o layer in fcc and hcp domains and is positive charge. whereas, for au adatom, it adsorbs preferentially in the hcp domains coordinated directly with fe2+ cation and is negative charge. in the presence of co, we find that adsorbed co would move au adatom to neighbor sites accompanied by the change of the sign of charge state. in contrast, for 3d and 4d tm adatoms, there is no change of sites induced by the adsorption of co. the origin of the difference is analyzed in details, and will be presented in the talk. the insights and implication of the findings to the heterogeneous catalysis will be highlighted. keywords: ultrain thin oxide film, metal adatom, carbon monoxide, first-principles reference: [1] n. nilius sur. sci. rep. 64, 595 (2009). [2] m. ritter, et al. phys. rev. b 57, 7240 (1998). [3] l. giordano, et al. phys. rev. lett 101, 026102 (2008). [4] x. lin, and n. nilius j. phys. chem. c 112, 15325 (2008). [5] y.-n. sun, et al. j. catal. 266, 359 (2009).
会议主办者	国际真空科学技术和应用联合会(iuvsta)
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/114138]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	欧阳润海,Li WX. A first-principles study of adsorption of metal adatoms on ultrathin oxide film FeO/Ru(0001) in the presence of CO, 一氧化碳气氛下金属原子在超薄氧化物膜FeO/Ru(0001)上吸附的第一性原理研究[C]. 见:18th international vacuum congress. 中国. 2010-8-23.

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