Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations

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	Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations
	Li, Yue; Dai, Jianhong; Song, Yan; Yang, Rui; Song, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
刊名	ELSEVIER SCIENCE BV
	2017-11-01
卷号	139 页码:412-418
关键词	Density Functional Theory Ti2alnb Oxygen Adsorption
ISSN号	0927-0256
英文摘要	Adsorption behaviors of oxygen on the surfaces of O-phase Ti2AlNb were studied by first principles calculations to clarify the interaction mechanisms between oxygen and Ti2AlNb. The calculated surface energies of low index surfaces of Ti2AlNb indicate that the stoichiometric (0 1 0) surface is the most stable surface of Ti2AlNb. Various adsorption sites of oxygen atom on Ti2AlNb surfaces were considered to search the most stable adsorption configurations. The calculated adsorption energies and the electronic structures illustrate that O atoms tend to bond with Ti and Nb atoms. The hybriding between O p, Nb d and Ti d orbitals was observed, and the charges were found to transfer from nearest Ti and Nb atoms to the adsorbed oxygen, which produce the O-Nb and O-Ti bonds rather than the O-Al bond. The weaker O-Al bonding indicates that at the initial stage the oxidation of O-phase Ti2AlNb in high temperature could not form a protection alumina but instead of the Ti and Nb oxides. (C) 2017 Elsevier B.V. All rights reserved.; Adsorption behaviors of oxygen on the surfaces of O-phase Ti2AlNb were studied by first principles calculations to clarify the interaction mechanisms between oxygen and Ti2AlNb. The calculated surface energies of low index surfaces of Ti2AlNb indicate that the stoichiometric (0 1 0) surface is the most stable surface of Ti2AlNb. Various adsorption sites of oxygen atom on Ti2AlNb surfaces were considered to search the most stable adsorption configurations. The calculated adsorption energies and the electronic structures illustrate that O atoms tend to bond with Ti and Nb atoms. The hybriding between O p, Nb d and Ti d orbitals was observed, and the charges were found to transfer from nearest Ti and Nb atoms to the adsorbed oxygen, which produce the O-Nb and O-Ti bonds rather than the O-Al bond. The weaker O-Al bonding indicates that at the initial stage the oxidation of O-phase Ti2AlNb in high temperature could not form a protection alumina but instead of the Ti and Nb oxides. (C) 2017 Elsevier B.V. All rights reserved.
学科主题	Materials Science, Multidisciplinary
语种	英语
资助机构	National Key Research and Development Program of China [2016YFB0701301]; Natural Science Foundation of Shandong, China [ZR2014EMM013, ZR2014EMQ009]; Fundamental Research Funds for the Central Universities [HIT.KITP.2014030]
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79021]
专题	金属研究所_中国科学院金属研究所
通讯作者	Song, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
推荐引用方式 GB/T 7714	Li, Yue,Dai, Jianhong,Song, Yan,et al. Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations[J]. ELSEVIER SCIENCE BV,2017,139:412-418.
APA	Li, Yue,Dai, Jianhong,Song, Yan,Yang, Rui,&Song, Y .(2017).Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations.ELSEVIER SCIENCE BV,139,412-418.
MLA	Li, Yue,et al."Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations".ELSEVIER SCIENCE BV 139(2017):412-418.