Screening based approach and dehydrogenation kinetics for MgH₂: Guide to find suitable dopant using first-principles approach.

ABSTRACT: First-principles based calculations are performed to investigate the dehydrogenation kinetics considering doping at various layers of MgH₂ (110) surface. Doping at first and second layer of MgH₂ (110) has a significant role in lowering the H₂ desorption (from surface) barrier energy, whereas the doping at third layer has no impact on the barrier energy. Molecular dynamics calculations are also performed to check the bonding strength, clusterization, and system stability. We study in details about the influence of doping on dehydrogenation, considering the screening factors such as formation enthalpy, bulk modulus, and gravimetric density. Screening based approach assist in finding Al and Sc as the best possible dopant in lowering of desorption temperature,

SUBMITTER: Kumar EM 

PROVIDER: S-EPMC5686123 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature