387449 Catalytic Conversion of Methane to Methanol on Metal Phthalocyanine Functionalized Graphene
Functionalized Graphene involves the addition of functional groups to a Graphene support plate—these functional groups aid in the catalysis of oxidative reactions from hydrocarbons to alcohols. In this study, we have used first principles density functional theory (DFT) to study the structural, energetics, and kinetic properties of catalytic oxidation reaction of methane to methanol conversion on Iron-phthalocyanine (FePc) and Copper-phthalocyanine (CuPc) functionalized graphene. Our preliminary calculations show that CH4 is adsorbed on both oxidized FeCuPc/graphene and CuPc/graphene surfaces, a favorable first step towards the catalytic reaction. The energetics of intermediate and final products of this reaction are also much more thermodynamically favorable steps. Our calculations will provide overall possible reaction mechanism and also the activation of the strong C–H bond of methane leading to its homolytic cleavage, which is one of the important rate limiting steps to methanol conversion reaction. A functional group of either FePc or CuPc will be added to the graphene surface to aid the catalysis reaction. Finally, we will present the role of the central metal, ligand and several single bridging atoms for tunable catalytic properties in case of methane to methanol conversion reaction.
DFT calculation work is supported from NSF TeraGrid (XSEDE) resources under allocation numbers [TGSEE090006] and [TG-DMR130127]. Use of the Center for Nanoscale Materials is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.