{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["12(41)"],"submitter":["Zhang M"],"pubmed_abstract":["Cost-efficient bifunctional electrocatalysts with good stability and high activity are in great demand to replace noble-metal-based catalysts for overall water-splitting. Ni<sub>3</sub>S<sub>2</sub> has been considered a suitable electrocatalyst for either the hydrogen evolution reaction (HER) or the oxygen evolution reaction (OER) owing to its good conductivity and stability, but high performance remains a challenge. Based on density functional theory calculations, we propose a practical 3d-transition-metal (TM = Mn, Fe and Co) doping to enhance the catalytic performance for both HER and OER on the Ni<sub>3</sub>S<sub>2</sub> (101) facet. The enhancement originates from TM-doping-induced charge rearrangement and charge transfer, which increases the surface activity and promotes catalytic "],"journal":["RSC advances"],"pagination":["26866-26874"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9490779"],"repository":["biostudies-literature"],"pubmed_title":["3d Transition metal doping induced charge rearrangement and transfer to enhance overall water-splitting on Ni<sub>3</sub>S<sub>2</sub> (101) facet: a first-principles calculation study."],"pmcid":["PMC9490779"],"pubmed_authors":["Shao X","Pan J","Liu L","Hu J","Zhang M","Xu X"],"additional_accession":[]},"is_claimable":false,"name":"3d Transition metal doping induced charge rearrangement and transfer to enhance overall water-splitting on Ni<sub>3</sub>S<sub>2</sub> (101) facet: a first-principles calculation study.","description":"Cost-efficient bifunctional electrocatalysts with good stability and high activity are in great demand to replace noble-metal-based catalysts for overall water-splitting. Ni<sub>3</sub>S<sub>2</sub> has been considered a suitable electrocatalyst for either the hydrogen evolution reaction (HER) or the oxygen evolution reaction (OER) owing to its good conductivity and stability, but high performance remains a challenge. Based on density functional theory calculations, we propose a practical 3d-transition-metal (TM = Mn, Fe and Co) doping to enhance the catalytic performance for both HER and OER on the Ni<sub>3</sub>S<sub>2</sub> (101) facet. The enhancement originates from TM-doping-induced charge rearrangement and charge transfer, which increases the surface activity and promotes catalytic ","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Sep","modification":"2025-04-05T13:27:21.186Z","creation":"2025-02-19T01:30:46.107Z"},"accession":"S-EPMC9490779","cross_references":{"pubmed":["36320836"],"doi":["10.1039/d2ra04252e"]}}