Ab initio modeling for surface process from atomistic scale to macroscopic scale by Assoc Prof Yuanyuan Zhou

It remains challenging to model the surface processes under realistic conditions. In this talk, I will present our developed replica-exchange grand-canonical method enabling an accurate determination of surface phase diagram and dynamic description of surface restructuring under operation conditions, which is an advancement of the state-of-art ab initio atomistic thermodynamics. Furthermore, we built ab initio multiscale modelling by integrating advanced ab initio atomistic thermodynamics method together with microkinetic modelling, kinetic Monte Carlo and one-dimensional mass transport model.  We then applied the ab initio multiscale modelling to determine the phase diagram of silicon semiconductor surfaces in the H2 gas phase, to identify the phase transition and growth behavior of Ga2O3 semiconductor thin film under growth conditions, and to reveal the reaction mechanism of the electrochemical ammonia synthesis. The fundamental understandings provided by our ab initio multiscale modelling serve as the guidelines to improve the performance of the underlying processes.

Biography