Translated Title

Design of single metal atoms supported on SbC monolayer as promising electrochemical hydrogen evolution catalysts

Translated Abstract

Developing　hydrogen　evolution　reaction(HER)catalyst　with　high　activity　is　essential　for　satisfying　the　fu-ture　large-scale　hydrogen　energy　requirements.Considering　unique　advantages　of　two-dimensional　materials　and　a-tomic　transition　metals,using　density　functional　theory　calculation,the　HER　on　10　different　single　transition　metals　supported　on　antimony　carbide　monolayer(SbC)has　been　investigated.The　results　show　that　Ir-SbC　with　good　thermal　stability　has　the　most　optimal　value(-0.016　eV).of　Gibbs　free　adsorption　energy　for　H　atom,which　is　very　close　to　0.Moreover,the　density　of　states　and　charge　density　difference　analysis　of　H-Ir-SbC　reveals　that,Ir　and　H　peaks　overlap　between　the　energy　interval　from-5　to　0　eV,indicating　the　existence　of　bonding　interactions　and　charge　transfer.The　above　findings　suggest　that　Ir-SbC　is　a　promising　HER　catalyst　to　replace　precious　metals　such　as　Pt.

Translated Keyword

antimony carbide monolayer
density functional theory
hydrogen evolution reaction
transition-metal single atom

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Type

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Project No.

Access Number

WF:perioarticaljsgncl202404012

Language

Chinese

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