(388g) Methane to Methanol Chemistry on Tmpc Functionalized Graphene

Headrick, S., New Mexico Institute of Mining and Technology
Choudhury, P., University of Pittsburgh

Methane to Methanol Chemistry on TMPc Functionalized

Sierra Headrick and Pabitra

of Chemical Engineering, New Mexico Tech, Socorro, NM


creation of less expensive catalyst materials with selective oxidation of natural gas to liquid fuels
conversion with mild reaction condition, a central research subject in modern
chemistry, is a major challenge.  Our hypothesis is that graphene can be
functionalized with transition metal based functional groups and these
functional groups could aid in the catalysis of oxidative reactions of
hydrocarbons and convert it into liquid fuels.  In this work, we will discuss a
graphene based catalyst materials, i.e. graphene functionalized with transition
metal phthalocyanine (TMPc) and make a Graphene/TMPc active catalyst materials,
which can efficiently convert methane to methanol at mild reaction condition.  We
modeled this catalytic reaction process using ab initio density functional
theory (DFT) to develop an understanding of functionalization, reaction
energetics, and reaction mechanism at the atomic level.  Our results indicate
that this material will have significant advantages over conventional catalysts
for the selective oxidation of natural gas to methanol conversion process at
mild reaction condition.  Results also indicate that graphene surface plays an
important role on catalytic activity of TMPc surface by donating/backdonating
necessary electrons from/to the graphene substrate and create additional active
sites on the functional groups during methane oxidation reaction.  We will also
discuss the viability of this proposed material for efficient single step
reaction of gaseous methane to liquid fuel conversion process from the kinetic
properties of overall oxidation reaction. 



calculation work was also supported from NSF TeraGrid (XSEDE) resources under
allocation number [TG-DMR140131]. Use of the Center for Nanoscale Materials was
supported by the US Department of Energy, Office of Science, Office of Basic
Energy Sciences, under Contract No. DE-AC02-06CH11357.