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dc.contributor.authorHan, Miaomiao
dc.contributor.authorWang, Guozhong
dc.contributor.authorZhang, Haimin
dc.contributor.authorZhao, Huijun
dc.date.accessioned2019-07-04T12:37:30Z
dc.date.available2019-07-04T12:37:30Z
dc.date.issued2019
dc.identifier.issn1463-9076
dc.identifier.doi10.1039/c9cp00621d
dc.identifier.urihttp://hdl.handle.net/10072/384037
dc.description.abstractIt is highly attractive but challenging to develop earth-abundant electrocatalysts for nitrogen (N 2 ) fixation. Here, by using density functional theory (DFT), we systematically investigate various single transition metal atom (Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh and Pd) modified MoP surfaces as potential N 2 reduction electrocatalysts for ammonia (NH 3 ) synthesis. Through comparison of the stabilities of metal atom modified MoP, the adsorption energies and the bond lengths of N 2 on different atom modified MoP, we select Mn and V as two candidates and study in detail the possible N 2 reduction reaction (NRR) pathways for Mn-MoP and V-MoP. Our results revealed that Mn-MoP and V-MoP exhibit energy change values of 0.95 eV and 0.65 eV, respectively, with the first hydrogenation step being the potential-limiting step. Mn-MoP can efficiently suppress ∗H adsorption and reduce the competition of the hygrogen evolution reaction (HER) with the NRR; whereas, V-MoP cannot. Therefore, Mn-MoP is a better catalyst to realize the nitrogen reduction reaction. Overall, this work takes one step toward the NRR possibility of transition metal phosphides and provides some important insights and guidance to experiments.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherROYAL SOC CHEMISTRY
dc.relation.ispartofpagefrom5950
dc.relation.ispartofpageto5955
dc.relation.ispartofissue11
dc.relation.ispartofjournalPHYSICAL CHEMISTRY CHEMICAL PHYSICS
dc.relation.ispartofvolume21
dc.subject.fieldofresearchPhysical sciences
dc.subject.fieldofresearchChemical sciences
dc.subject.fieldofresearchEngineering
dc.subject.fieldofresearchcode51
dc.subject.fieldofresearchcode34
dc.subject.fieldofresearchcode40
dc.titleTheoretical study of single transition metal atom modified MoP as a nitrogen reduction electrocatalyst
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.hasfulltextNo Full Text
gro.griffith.authorZhao, Huijun


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