Faraday Discussions · 2008 · 813 citations · 30 references
Natural SciencesChemistryMaterials ScienceNanomaterialsSurface ChemistrySurface ScienceAb Initio MethodsDensity Functional TheoryMetal SulfidesNanostructured SurfacesSurface Chemistry Of SolidsSurface OxidationCobalt SulfidesHydrogen EvolutionHydrogen Evolution CatalystsHydrogen Evolution ReactionInterfacial Chemistry Of Metal SulfidesMetal Sulfide NanomaterialsSurface Chemistry Of Metal SulfidesTransition Metal Sulfides
The hydrogen evolution reaction (HER) on carbon supported MoS2 nanoparticles is investigated and compared to findings with previously published work on Au(111) supported MoS2. An investigation into MoS2 oxidation is presented and used to quantify the surface concentration of MoS2. Other metal sulfides with morphologies similar to MoS2 such as WS2, cobalt-promoted WS2, and cobalt-promoted MoS2 were also investigated in the search for improved HER activity. Experimental findings are compared to density functional theory (DFT) calculated values for the hydrogen binding energies (deltaGH) on each system.
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VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations
Efficient pseudopotentials for plane-wave calculations
N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations
Natural Sciences, Chemistry, Physics +14