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Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study
Yin, Xiaoran1,2; Sun, Xianfeng1,2; Wang, Haitao1; Han, En-Hou1
Corresponding AuthorWang, Haitao(htwang@imr.ac.cn)
2020-11-01
Source PublicationSOLID STATE COMMUNICATIONS
ISSN0038-1098
Volume321Pages:5
AbstractTheoretical study of the adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces has been investigated systematically. The stable co-adsorption configurations and corresponding adsorption energies for H2O molecule and halogen atom were obtained. It was found that the halogen atom strengthens the interaction of H2O with Ni surfaces. The corresponding activation barriers and reaction energies of complete water dissociation were determined. The results show that the pre-adsorbed halogen changes the rate-determining step from the dissociation of OH group to the first step dissociation of H2O molecule. The activation barrier for H2O dissociation step increases significantly by halogen atom, together with lower exothermicity. These phenomena indicate that pre-adsorbed halogen can hinder the dissociation of H2O further retard the formation of protective oxide film.
KeywordNickel-based alloy Halogen Surface properties DFT
Funding OrganizationKey Research Program of Frontier Sciences,CAS
DOI10.1016/j.ssc.2020.114040
Indexed BySCI
Language英语
Funding ProjectKey Research Program of Frontier Sciences,CAS[QYZDY-SSW-JSC012]
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000576648800003
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/140890
Collection中国科学院金属研究所
Corresponding AuthorWang, Haitao
Affiliation1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Yin, Xiaoran,Sun, Xianfeng,Wang, Haitao,et al. Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study[J]. SOLID STATE COMMUNICATIONS,2020,321:5.
APA Yin, Xiaoran,Sun, Xianfeng,Wang, Haitao,&Han, En-Hou.(2020).Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study.SOLID STATE COMMUNICATIONS,321,5.
MLA Yin, Xiaoran,et al."Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study".SOLID STATE COMMUNICATIONS 321(2020):5.
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