Chemical Physics Letters, Vol.669, 238-244, 2017
Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group
Hydrogen (H-2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H(2)/BeG , 1H(2)/MgG, 8H(2)/CaG and 8H(2)/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H-2 concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage. (C) 2016 Elsevier B.V. All rights reserved.