Journal of Materials Chemistry A · 2018 · 48 citations · 47 references
Natural SciencesChemistryMaterials ScienceCatalysisMaterials ChemistryNanomaterialsAb Initio MethodsCatalyst DesignCatalytic MaterialsNanocatalysisSupported CatalystsTransition Metal ComplexesCatalyst Structure - Activity RelationshipsCatalytic ActivityCatalytic Activity EnhancementFirst-principles ModelingHydrogen EvolutionHydrogen Evolution CatalystsHydrogen Evolution ReactionMolecular Catalysts
Two-dimensional 1T′ phase MoS<sub>2</sub> that was intercalated with a series of alkylated <italic>p</italic>-phenylenediamines exhibits excellent catalytic activity toward hydrogen evolution reaction, supported by first-principles calculations.
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<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17