Abstract
The hydrogenation of the two-dimensional hexagonal boron nitride (H: h-BN) monolayer and electronic properties of hydride are studied in details based on dispersion-corrected density function theory (DFT-D). Particular attention has been fixed on the most favorable site, and on aggregation states, as well as the migration barrier for a hydrogen atom hopping on the 2D h-BN surface. In general, chemisorbed hydrogen atoms on the top of boron will stretch the BN bonds nearby, but never break them. The migration of a hydrogen atom on the h-BN surface is prefer to be over the honeycomb sites, but it becomes difficult with the increase of adsorbed hydrogen atoms. Furthermore, adsorbed multiple hydrogen atoms are likely to move close to each other, and to form a hydrogen domain. Hence the 2D h-BN monolayers possesses stable and high-density hydrogen storage properties with single side. In additions, a process of hydrogenation is presented.
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