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	Adsorption and dissociation of O-2 at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface
	Zhang, Ping ; Sun, Bo ; Yang, Yu
	2010-10-12 ; 2010-10-12
关键词	adsorption aluminium beryllium charge exchange chemisorption density functional theory dissociation magnesium oxygen potential energy surfaces reaction kinetics theory surface chemistry WAVE BASIS-SET AB-INITIO THERMAL-EXPANSION AL(111) SURFACE OXYGEN MOLECULES METALS BERYLLIUM APPROXIMATION OXIDATION Physics, Condensed Matter
中文摘要	The adsorption and dissociation of O-2 molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physisorbed and chemisorbed molecular precursor states are identified to be along the parallel and vertical channels, respectively. It is shown that the vertical channel with O-2 being at the hcp hollow sites of the Be(0001) surface is the most stable channel for the molecular chemisorption. The electronic and magnetic properties of this most stable chemisorbed molecular state are studied, which show that the electrons transfer forth and back between the spin-resolved antibonding pi(*) molecular orbitals and surface Be sp states. A distinct covalent weight in the molecule-metal bond is also shown. The dissociation of O-2 is determined by calculating the adiabatic potential energy surfaces, wherein the T-Y channel is found to be the most stable and favorable for dissociative adsorption of O-2. Remarkably, we predict that unlike other simple sp metal surfaces such as Al(111) and Mg(0001), the adiabatic dissociation process of O-2 at Be(0001) is an activated type with a sizeable energy barrier.
语种	英语 ; 英语
出版者	AMER PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81482]
专题	清华大学
推荐引用方式 GB/T 7714	Zhang, Ping,Sun, Bo,Yang, Yu. Adsorption and dissociation of O-2 at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface[J],2010, 2010.
APA	Zhang, Ping,Sun, Bo,&Yang, Yu.(2010).Adsorption and dissociation of O-2 at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface..
MLA	Zhang, Ping,et al."Adsorption and dissociation of O-2 at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface".(2010).

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