Atomic hydrogen storage in ternary InPd2Cu – electronic structure and chemical bonding approach: A DFT study

Abstract

The crystal structure of the recently discovered ternaryordered intermetallic compound InPd2Cu was observed from a different perspective. Hydrogen insertion into the face-sharing perfect tetrahedral sites (the 16m site) was fundamentally investigated by exploring the energetics of several possible hydrogenated configurations by applying first-principle density functional theory calculations. The maximum possible H-atom intake capacity would be in the range of ∼4H/formula unit. The modification of electronic structure, metal–H bonding interactions, and electronic redistribution after hydrogenation was investigated by the density of states, crystal orbital Hamilton population, and Mulliken population analysis respectively.