DFT study of hydrogen interaction with transition metal doped graphene for efficient hydrogen storage: effect of d-orbital occupancy and Kubas interaction
Karthick Raja K, T. Anusuya, Vivek Kumar
Abstract
and TM/GD systems, which will help understand the basic adsorption mechanism for practical hydrogen storage.
Topics & Concepts
Hydrogen storageGrapheneAdsorptionHydrogenDensity functional theoryBinding energyMaterials scienceTransition metalDensity of statesDopingChemical physicsFermi levelMetalWork functionInorganic chemistryChemistryPhysical chemistryAtomic physicsComputational chemistryNanotechnologyElectronCondensed matter physicsPhysicsOrganic chemistryOptoelectronicsCatalysisMetallurgyQuantum mechanicsHydrogen Storage and MaterialsGraphene research and applicationsAdvancements in Battery Materials