Abstract
We review the current achievements in the numerical studies of adsorption of molecular hydrogen in boron substituted nanoporous carbons. We show that the enhanced attraction of H-2 by boron-substituted all-carbon structures may allow designing new porous materials with modulated capacity for hydrogen adsorption. Such new structures are characterized by modification of energy landscape of adsorbing surfaces extending beyond the vicinity of substituted atom over several graphene carbon sites, and show strong surface heterogeneity. Although the theoretical conception and description of boron-substituted carbons made a considerable progress during the last decade, the preparation of these materials involves tedious procedures and still needs to be improved.