A theoretical study of H2S adsorption on graphene doped with B, Al and Ga

An effort has been made to exploit the adsorption potential of pure and doped graphene for H2S molecule using density functional theory (DFT) modelling. Boron, aluminium and gallium atoms (IIIB) are used as dopant. For each pure and doped graphene system optimum position of adsorbed H2S molecule is determined and adsorption energies are calculated. Further electronic properties are investigated by the analysis of Mulliken's charges and energy band-structures. The results indicate that H2S molecule weakly binds to the pure graphene and boron doped graphene with small adsorption values; on the other hand aluminium doped graphene and gallium doped graphene have large adsorption energies values and binding distances typical for the chemisorptions. Local curvature in aluminium and gallium doped graphene is mainly responsible for the increased reactivity. (c) 2013 Elsevier B.V. All rights reserved.