(3a) Multiscale Modeling for the Fundamental Understanding of Heterogeneous Catalysis for Energy Applications

In view of recent economic and environmental pressures, the necessity of a paradigm shift in the production and utilization of energy has emerged. Key challenges associated with this shift include the development of efficient hydrogen production, storage and distribution technologies; the utilization of alternative and/or renewable energy sources, such as biomass; and the capture, storage and utilization of CO₂. Computational catalysis has and will continue to play an important role in overcoming these challenges, as the demand for a fundamental understanding of realistic catalyst structures necessitates the development of novel simulation methodologies and multiscale theoretical approaches.

My research will address these challenges through the development of a framework capable of simulating complex catalytic structures, such as heterogeneous populations of supported nanoparticles. This multiscale modeling approach will combine quantum chemistry calculations at the electronic scale, with kinetic Monte Carlo simulation at the molecular and catalyst scales. The framework will be used to simulate chemistries of interest in energy applications such as hydrogen production through the water-gas shift reaction, which is relevant to biomass reforming, and CO₂ hydrogenation to methanol, a challenging problem in CO₂ utilization for fuel production. This work will introduce a novel component on the rational catalyst design principle, namely that of the structural optimization of the material, and will also provide directions for future research on catalyst deactivation through nanoparticle sintering.