High-throughput screening of transition metal single-atom catalyst anchored on Janus MoSSe basal plane for hydrogen evolution reaction
Chengwei Xiao, Rongjian Sa, Zuju Ma, Zhitao Cui, Wei Du, Xueqin Sun, Qiaohong Li, Hailiang Deng
Topics & Concepts
Antibonding molecular orbitalJanusChemistryDensity functional theoryAtom (system on chip)Fermi levelTransition metalHydrogenHOMO/LUMOCatalysisCrystallographyChemical physicsMaterials scienceNanotechnologyComputational chemistryAtomic orbitalElectronPhysicsMoleculeComputer scienceQuantum mechanicsBiochemistryOrganic chemistryEmbedded systemElectrocatalysts for Energy ConversionChalcogenide Semiconductor Thin FilmsAdvanced Photocatalysis Techniques