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dc.contributor.authorBau, Jeremy
dc.contributor.authorKozlov, Sergey
dc.contributor.authorAzofra Mesa, Luis
dc.contributor.authorOuld-Chikh, Samy
dc.contributor.authorEmwas, Abdul-Hamid M.
dc.contributor.authorIdriss, Hicham
dc.contributor.authorCavallo, Luigi
dc.contributor.authorTakanabe, Kazuhiro
dc.date.accessioned2020-10-22T13:29:29Z
dc.date.available2020-10-22T13:29:29Z
dc.date.issued2020-10-20
dc.date.submitted2020-06-22
dc.identifier.citationBau, J. A., Kozlov, S. M., Azofra, L. M., Ould-Chikh, S., Emwas, A.-H., Idriss, H., … Takanabe, K. (2020). Role of Oxidized Mo Species on the Active Surface of Ni–Mo Electrocatalysts for Hydrogen Evolution under Alkaline Conditions. ACS Catalysis, 12858–12866. doi:10.1021/acscatal.0c02743
dc.identifier.issn2155-5435
dc.identifier.issn2155-5435
dc.identifier.doi10.1021/acscatal.0c02743
dc.identifier.urihttp://hdl.handle.net/10754/665658
dc.description.abstractA Ni–Mo composite functions as a promising non-noble metal electrocatalyst for the hydrogen evolution reaction (HER) in alkaline water. Despite its industrial relevance, the kinetic origin of the high catalytic activity remains under debate. The present report discusses a reaction mechanism of HER on Ni–Mo catalysts by combining experimental and theoretical studies. In contrast to a Ni catalyst, a Ni–Mo catalyst is insensitive to CO gas introduced during HER. In situ spectroscopic measurements including Raman spectroscopy and electron paramagnetic resonance (EPR) show that Mo3+ prevails during HER catalysis. Density functional theory (DFT) simulations corroborate the thermodynamic stability and HER activity of Mo3+-containing centers on Ni(111) at HER potentials. Notably, Ni is demonstrated to play no direct role as a catalytic site but to effectively disperse and activate the oxidized catalytic Mo species. The results illustrate how to improve the electrocatalytic activity for alkaline HER.
dc.description.sponsorshipThe research reported in this study was supported by the King Abdullah University of Science and Technology. The authors acknowledge the support of SABIC in funding this research. Computational resources were provided primarily by the KAUST Supercomputing Laboratory and the Shaheen II supercomputer. Computational work was also partially performed using resources of the National Supercomputing Centre, Singapore (https://www.nscc.sg).
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acscatal.0c02743
dc.rightsThis is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License, which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes
dc.rights.urihttp://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html
dc.titleRole of Oxidized Mo Species on the Active Surface of Ni–Mo Electrocatalysts for Hydrogen Evolution under Alkaline Conditions
dc.typeArticle
dc.contributor.departmentCatalysis for Energy Conversion (CatEC)
dc.contributor.departmentCentre for Research and Development, Saudi Arabian Basic Industries Corporation (SABIC), 4700 KAUST, Thuwal 23955-6900, Saudi Arabia
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentNMR
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Catalysis
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Chemical and Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117585
dc.contributor.institutionInstituto de Estudios Ambientales y Recursos Naturales (i-UNAT), Universidad de Las Palmas de Gran Canaria (ULPGC), Campus de Tafira, 35017 Las Palmas de Gran Canaria, Spain
dc.contributor.institutionDepartment of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
dc.identifier.pages12858-12866
kaust.personBau, Jeremy
kaust.personKozlov, Sergey
kaust.personAzofra Mesa, Luis
kaust.personOuld-Chikh, Samy
kaust.personEmwas, Abdul-Hamid M.
kaust.personIdriss, Hicham
kaust.personCavallo, Luigi
kaust.personTakanabe, Kazuhiro
dc.date.accepted2020-09-30
refterms.dateFOA2020-10-22T13:30:10Z
kaust.acknowledged.supportUnitKAUST Supercomputing Laboratory
kaust.acknowledged.supportUnitShaheen II
dc.date.published-online2020-10-20
dc.date.published-print2020-11-06


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