Substrate tuning of graphene reactivity.

P. PAREDES OLIVERA; F. A. SORIA; E. M. PATRITO

Boston, MA

Congreso; Materials Research Society Fall Meeting & Exhibit.; 2015

Materials Research Soc

The peculiar band structure of graphene allows for it p or n doping depending on the electronic structure of the supporting substrate which may affect the graphene reactivity. In the case of SiO2 and Al2O3 surfaces, for example, it has been observed (1) that the underlying substrate affects the reactivity of graphene. The use of appropriate substrate patterns with regions with strong and weak coupling with graphene could allow for the selective functionalization of graphene and the development of functionalization patterns.In this work we use Density Functional Theory to evaluate the influence of Au(111), Cu(111) and MoS2 substrates on the reactivity of supported graphene as well as on graphene ribbons. As test reactions we consider the dissociative adsorption of H2, H2O and O2.As a key parameter in surface reactivity is the activation energy barrier of elementary reaction steps, we performed extensive Nudged Elastic Band calculations to obtain the energy profiles along the reaction coordinate of the dissociative adsorption reactions considered. In all cases the reactivity was compared to that of bare graphene.