432237 Methane to Methanol Chemistry on Tmpc Functionalized Graphene

Tuesday, November 10, 2015: 5:15 PM
355D (Salt Palace Convention Center)
Sierra Headrick and Pabitra Choudhury, Chemical Engineering, New Mexico Institute of Mining and Technology, Socorro, NM

Methane to Methanol Chemistry on TMPc Functionalized Graphene

Sierra Headrick and Pabitra Choudhury

Department of Chemical Engineering, New Mexico Tech, Socorro, NM


The 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. 



DFT 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.


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See more of this Session: Catalysis for C1 Chemistry II: CH4 Activation
See more of this Group/Topical: Catalysis and Reaction Engineering Division