Chemistry, particularly the kinetic aspect, of pristine and defective graphenes is studied using computational tools. First, reactive regions on the graphene surfaces are characterized in terms of the thermodynamics and kinetics of certain prototype reactions. Second, the transformation of reactive centers (e.g., defects) when exposed to external perturbations (e.g., photons) is studied. In the current research, ZAPT2 calculations show that graphene edges are relatively more reactive than their interior surfaces toward hydrogen atom chemisorption. Nevertheless, the thermodynamics and kinetics of the reactions are not entirely correlated; i.e., while thermodynamic product distribution is determined by pi-charge delocalization, kinetic products can be guided by the localization of graphene molecular electrostatic potential.

Computational studies on chemistry of graphene surface

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.