Transition metal atoms anchored 2D holey graphyne for hydrogen evolution reaction: Acumen from DFT simulation
Darshil Chodvadiya, Brahmananda Chakraborty, Prafulla K. Jha
Topics & Concepts
GraphyneCatalysisDensity functional theoryRedistribution (election)Transition metalAb initioMetalMaterials scienceMolecular dynamicsChemical physicsHydrogenPhysical chemistryGibbs free energyMolecular orbitalChemistryComputational chemistryMoleculeThermodynamicsLawPolitical scienceBiochemistryPhysicsPoliticsMetallurgyOrganic chemistryElectrocatalysts for Energy ConversionAdvanced Photocatalysis TechniquesHydrogen Storage and Materials