Chemisorption, diffusion and permeation of hydrogen isotopes in bcc bulk cr and cr(100) surface: First-principles dft simulations
Anil Boda, Sakshi Bajania, Sk. Musharaf Ali, K.T. Shenoy, Sadhana Mohan
Topics & Concepts
HydrogenDensity functional theoryPermeationSolubilityChemistryPhysical chemistryDiffusion barrierVacancy defectActivation energyHydrogen atomEndothermic processExothermic reactionThermodynamicsKinetic isotope effectSurface diffusionDiffusionBinding energyAdsorptionCrystallographyComputational chemistryAtomic physicsDeuteriumBiochemistryPhysicsOrganic chemistryMembraneLayer (electronics)AlkylFusion materials and technologiesNuclear Materials and PropertiesHydrogen Storage and Materials