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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-Qiu1; Dong, Junhua1; Ke, Wei
Corresponding AuthorChen, Xing-Qiu(xingqiu.chen@imr.ac.cn) ; Dong, Junhua(jhdong@imr.ac.cn)
2020-01-15
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume183Pages:377-389
AbstractBy 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.
KeywordElectrochemical corrosion First-principles modeling Hydrogen evolution reaction Anodic dissolution reaction Mg-based alloys
Funding OrganizationNational Science Fund for Distinguished Young Scholars ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; Science Challenging Project
DOI10.1016/j.actamat.2019.11.025
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000506465100032
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136676
Collection中国科学院金属研究所
Corresponding AuthorChen, Xing-Qiu; Dong, Junhua
Affiliation1.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
Recommended Citation
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.
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