  Novel uses for 2-dimensional materials like graphene and hexagonal boron
nitride (h-BN) are being frequently discovered especially for membrane and
catalysis applications. Still however, a great deal remains to be understood
about the interaction of environmentally and industrially elevant molecules
such as water with these materials. Taking inspiration from advances in
hybridising graphene and h-BN, we explore using density functional theory, the
dissociation of water, hydrogen, methane, and methanol on graphene, h-BN, and
their isoelectronic doped counterparts: BN doped graphene and C doped h-BN. We
find that doped surfaces are considerably more reactive than their pristine
counterparts and by comparing the reactivity of several small molecules we
develop a general framework for dissociative adsorption. From this a
particularly attractive consequence of isoelectronic doping emerges: substrates
can be doped to enhance their reactivity specifically towards either polar or
non-polar adsorbates. As such, these substrates are potentially viable
candidates for selective catalysts and membranes, with the implication that a
range of tuneable materials can be designed.

Materials Science