Computational Modelling of Elementary Processes at Surfaces and Interfaces

The world is facing two major problems: the global climate change and the scarcity of energy. Both these issues are affecting our daily lives in an adverse manner and the situation is deteriorating day by day. In one hand the emissions generated from traditional fossil fuels are escalating global climate change, on the other hand the reserve of fossil fuels is limited. Over the past few years, my interest of research activities have covered a wide variety of areas addressing these aspects including various materials for green energy applications, heterogeneous catalysis technologies, and corrosion protection.

My current research project involves computational modelling of NMC cathode materials to understanding their applicability in long-range electric vehicles as well as for future all-solid stae batteries. I study the structure, stability and electronic properties, the surface stabilization mechanism and the origin of degredation in NMC811. I employ first principles DFT approaches in order to elucidate these properties. The project is part of the Multi-Scale Modelling project funded by the Faraday Institution.