Computational exploration of new pathways in gas conversion on novel nanocatalysts.

Conversion of greenhouse gases (especially CH4 and CO2) to valueadded chemicals is of great importance in the context of climate change as well as chemical industry. The traditional conversion of CH4 and CO2 often requires high temperature and pressure using expensive and polluting metal surfaces. Finding a clean catalyst with high selectivity to directly synthesize fuels from CH4 and CO2 gases at room temperature would thus be very beneficial from chemical, environmental and economic perspective. Recently, single individual metal atoms anchored to graphene-based materials are explored as novel materials not only because they minimize material usage, but also because they may surpass conventional catalysts in terms of the high specific activity. In this project, I will employ DFT calculations to explore a new class of nanocatalysts by tailoring their surfaces. The detailed mechanisms of direct chemical and electrochemical conversion of CH4 and CO2 gases to fuels on these tailored nanocatalysts will be studied. I will explore how these mechanisms control the reaction rates by developing a specific kinetic model for each chemical (electrochemical) reaction. To obtain a more global understanding of optimized conversion and energy efficiencies, the computational results will be compared to both experimental literature data and collaboration results.

Keywords:COMPUTATIONAL MODELING, GAS CONVERSION, NANO CATALYSIS

Disciplines:Surfaces, interfaces, 2D materials, Surface and interface chemistry, Theoretical and computational chemistry not elsewhere classified