Stability, electronic structure, and dehydrogenation properties of pristine and doped 2D MgH2 by the first principles study

Abstract

Based on first principles calculations, we theoretically predict the new two-dimensional (2D) MgH2. The thermodynamic stability, partial density of states, electron localization function, and Bader charge of pure and the transition metal (Ti, V, and Mn) doped 2D MgH2 are investigated. The results show that all the systems are dynamically stable, and the dehydrogenation properties indicate that the decomposition temperature can be reduced by introducing the transition metal, and the Mn doped system exhibits good performance for better hydrogen storage and dehydrogenation kinetics.