Unraveling Surface Chemistry in Plasma Catalysis by Microscopic Modeling

Plasma catalysis is a promising technique for - in particular - conversion of harmful or useless gases into value-added compounds. Typical examples include conversion of CO2 and CH4 into CO, formaldehyde or CH3OH, and nitrogen fixation, i.e., conversion of N2 into NH3 or NOx compounds.<br/>The overall bottlenecks of these processes, i.e., to make the plasma catalytic processes competitive with existing technologies, are often the conversion yield and the energy conversion. These are determined by a large variety of variables - which are ultimately determined by the underpinning microscopic mechanisms.<br/>Microscopic modeling may provide a means to investigate these mechanisms. In particular, molecular dynamics and derived techniques offer a unique insight into these mechanisms. This talk will highlight various techniques that address the unique plasma/surface interactions that form the foundation of the microscopic surface process mechanisms.