First-principles modeling of the hydrogen evolution reaction and its application in electrochemical corrosion of Mg

doi:10.1016/j.actamat.2019.11.025

IMR OpenIR

	First-principles modeling of the hydrogen evolution reaction and its application in electrochemical corrosion of Mg
	Ma, Hui ; Wu, Liping ; Liu, Chen ; Liu, Mingfeng ; Wang, Changgang ; Li, Dianzhong ; Chen, Xing-Qiu 1; Dong, Junhua 1; Ke, Wei
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) ; Dong, Junhua(jhdong@imr.ac.cn)
	2020-01-15
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	183 页码:377-389
摘要	By means of first-principles calculations, we have proposed an ab initio modeling to establish a formula between the hydrogen evolution rate and its overpotential of hydrogen evolution reaction (HER), relating with three different rate determining mechanisms, when Volmer reaction, Tafel reaction and Heyrowsky reaction are the rate determining steps of the entire reaction, respectively. Within this modeling, the free energy (Delta G(H).) of the adsorbed hydrogen atom and the concentration of hydrogen ions in the solution have been correlated to the exchange current density. The hydrogen evolution modeling has been validated by available experimental results. Furthermore, by combining the previously proposed first-principles modeling of the anodic dissolution and this modeling of the HER in the electrochemical corrosion, the polarization curves of the 18 crystallographic surfaces of pure Mg have been theoretically derived. It has been found that in a neutral solution (pH = 7) the corrosion current densities (i(corr)) of the 18 crystallographic surfaces range from 10(-3.477) to 10(-0.455) A/cm(2) and their corresponding corrosion potentials (E-corr.) range from -1.36 to -0.892 V-SHE, respectively. The base (0001) surface exhibits a lower corrosion rate of 10(-3345) A/cm(2), whereas the crystal (21 (3) over bar0) surface has a fast corrosion rate of 10(-0.455)A/cm(2). The calculations even reveal that except for Ag, all the other alloying elements considered here accelerate the rates of the cathodic HER. In agreement with theoretical results, the experimentally measured polarization curves of the Mg-1Zn and Mg-2Sn alloys verify that both Zn and Sn additions accelerate the rate of the HER of Mg. (C) 2019 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
关键词	Electrochemical corrosion First-principles modeling Hydrogen evolution reaction Anodic dissolution reaction Mg-based alloys
资助者	National Science Fund for Distinguished Young Scholars ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; Science Challenging Project
DOI	10.1016/j.actamat.2019.11.025
收录类别	SCI
语种	英语
资助项目	National Science Fund for Distinguished Young Scholars[51725103] ; National Key Research and Development Program of China[2017YFB0702302] ; National Natural Science Foundation of China[51901228] ; National Natural Science Foundation of China[51701221] ; Science Challenging Project[TZ2016004]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000506465100032
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：56[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/136676
专题	中国科学院金属研究所
通讯作者	Chen, Xing-Qiu; Dong, Junhua
作者单位	1.Chinese Acad Sci, Inst Met Res, SYNL, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Environm Corros Ctr, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Ma, Hui,Wu, Liping,Liu, Chen,et al. First-principles modeling of the hydrogen evolution reaction and its application in electrochemical corrosion of Mg[J]. ACTA MATERIALIA,2020,183:377-389.
APA	Ma, Hui.,Wu, Liping.,Liu, Chen.,Liu, Mingfeng.,Wang, Changgang.,...&Ke, Wei.(2020).First-principles modeling of the hydrogen evolution reaction and its application in electrochemical corrosion of Mg.ACTA MATERIALIA,183,377-389.
MLA	Ma, Hui,et al."First-principles modeling of the hydrogen evolution reaction and its application in electrochemical corrosion of Mg".ACTA MATERIALIA 183(2020):377-389.