Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation

标题

Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation

作者

作者:Tang, JJ (Tang, Jia-Jun)^[1,2,3 ]; Yang, XB (Yang, Xiao-Bao)^[1 ]; Chen, LJ (Chen, Li-Juan)^[1 ]; Zhao, YJ (Zhao, Yu-Jun)^[1,2 ]

期刊信息

摘要

We have theoretically investigated the modeling and the structural stabilities of various Mg/MgH2 interfaces, i.e. Mg(10 (1) over bar0)/MgH2(210), Mg(0001)/MgH2(101) and Mg(10 (1) over bar0)/MgH2(101), and provided illuminating insights into Mg/MgH2 interface. Specifically, the main factors, which impact the interfacial energies, are fully considered, including surface energies of two phases, mutual lattice constants of interface model, and relative position of two phases. The surface energies of Mg and MgH2, on the one hand, are found to be greatly impacting the interfacial energies, reflected by the lowest interfacial energy of Mg(0001)/MgH2(101) which is comprised of two lowest energy surfaces. On the other hand, it is demonstrated that the mutual lattice constants and the relative position of two phases lead to variations of interfacial energies, thus influencing the interface stabilities dramatically. Moreover, the Mg-H bonding at interface is found to be the determinant of Mg/MgH2 interface stability. Lastly, interfacial and strain effects on defect formations are also studied, both of which are highly facilitating the defect formations. Our results provide a detailed insight into Mg/MgH2 interface structures and the corresponding stabilities. (C) 2014 Author(s).

关键词

KeyWords Plus:TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYDROGEN STORAGE; MAGNESIUM HYDRIDE; TRANSITION-METALS; SURFACE ENERGIES; MGH2; DEHYDROGENATION; THERMODYNAMICS; CATALYST

作者信息

作者信息

通讯作者地址:Tang, JJ (通讯作者)

S China Univ Technol, Dept Phys, Guangzhou 51064, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

地址:

	[ 1 ] S China Univ Technol, Dept Phys, Guangzhou 51064, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 2 ] S China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 3 ] S China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology

电子邮件地址:zhaoyj@scut.edu.cn

出版商

AMER INST PHYSICS, CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA

类别分类