Understanding the chemistry at the plasma–catalyst interface through atomistic modeling.

Recently, plasma catalysis is gaining interest as an alternative to traditional thermo-catalytic techniques. Due to the non-equilibrium physical state of the plasma, with much energy stored in a limited number of degrees of freedom, specific chemical processes can be selectively stimulated or inhibited, and the location of the chemical equilibrium can be shifted. Various physical effects at the plasma–catalyst interface—such as vibrationally excited molecules, excess charges, and electric fields—are nonexistent under purely thermal conditions, and can dramatically change the chemistry at the catalyst surface. However, very little is known about this new frontier in surface science due to lack of dedicated experiments or detailed models. In this project, I will explore the unique physicochemical phenomena that arise at the plasma–catalyst interface. I will develop an integrated atomistic modeling approach based on advanced first principles simulation techniques, unravel the fundamental mechanisms of plasma-induced processes at the catalyst, and reveal how new chemical regimes can be accessed through several types of selective plasma–catalyst coupling. Indeed, the unconventional chemistry at the plasma–catalyst interface constitutes a new, unexplored discipline of catalysis. The fundamental insights from this project would hence greatly improve our understanding of the physical chemistry of surfaces and can aid the development of new efficient gas conversion technologies.

Keywords:PHYSICAL CHEMISTRY, ATOMISTIC MODELING

Disciplines:Theory and design of materials, Surface and interface chemistry, Physical chemistry not elsewhere classified, Catalysis, Theoretical and computational chemistry not elsewhere classified