Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorPartanen, Lauri
dc.contributor.authorHakala, Mikko
dc.contributor.authorLaasonen, Kari
dc.contributor.departmentDepartment of Chemistry and Materials Science
dc.date.accessioned2019-01-14T09:22:38Z
dc.date.available2019-01-14T09:22:38Z
dc.date.embargoinfo:eu-repo/date/embargoEnd/2020-01-02
dc.date.issued2019-01-01
dc.description| openaire: EC/H2020/686053/EU//CritCat
dc.description.abstractIn this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.en
dc.description.versionPeer revieweden
dc.format.extent8
dc.format.extent184-191
dc.format.mimetypeapplication/pdf
dc.identifier.citationPartanen , L , Hakala , M & Laasonen , K 2019 , ' Hydrogen adsorption trends on various metal-doped Ni 2 P surfaces for optimal catalyst design ' , Physical Chemistry Chemical Physics , vol. 21 , no. 1 , pp. 184-191 . https://doi.org/10.1039/c8cp06143ben
dc.identifier.doi10.1039/c8cp06143b
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.otherPURE UUID: 7ea3a6ad-0818-408c-9e9f-0bd721907d11
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/7ea3a6ad-0818-408c-9e9f-0bd721907d11
dc.identifier.otherPURE LINK: http://www.scopus.com/inward/record.url?scp=85058848343&partnerID=8YFLogxK
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/33354690/CHEM_Partanen_Laasonen_et_al_2018_Hydrogen_adsorption.pdf
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/35985
dc.identifier.urnURN:NBN:fi:aalto-201901141168
dc.language.isoenen
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/686053/EU//CritCat
dc.relation.ispartofseriesPhysical Chemistry Chemical Physicsen
dc.relation.ispartofseriesVolume 21, issue 1en
dc.rightsopenAccessen
dc.subject.keywordSCANNING-TUNNELING-MICROSCOPY
dc.subject.keywordNICKEL PHOSPHIDE
dc.subject.keywordEFFICIENT ELECTROCATALYST
dc.subject.keywordEVOLUTION REACTION
dc.subject.keywordNANOSHEET ARRAY
dc.subject.keywordPSEUDOPOTENTIALS
dc.subject.keywordPHOTOEMISSION
dc.subject.keywordDIFFRACTION
dc.subject.keywordNI2P(001)
dc.subject.keywordELECTRODE
dc.titleHydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst designen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
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