MORA, C.; BULJAN, A.; RADOVIC, L.:
Carbon 2013 World Conference on Carbon, Rio de Janeiro, Brazil, July 2013.
The effectiveness of metals in both heterogeneous catalysis and electrocatalysis on carbon surfaces is known to be a complex interplay of electronic and geometric factors. In particular, the importance of alkali metal phenolates (C-O-M moieties) in catalytic cubon gasiﬁcation is well documented. The objective of the present study is to take advantage of the power of computational quantum chemistry to explote fundamental phenomena whose experimental elucidation has been particulary difficult, and at best indirect: (a) how is the electron density at the reactive carbon site affected by the presence of alkali phenolate groups in its vicinity, and (b) how does the orientation of the phenolate group at the graphene edge affect the accessibility of a gas molecule to the reactive site. Initial results in this endeavor will be presented and discussed.