(6hz) First-Principles Computational Chemistry Research in Sustainable Energy and Catalysis

The focus of my research is applying first-principles methods for sustainable energy research and catalysis. Specifically, in my graduate research at Princeton University, we applied first-principles methods to advance the performance of oxide-based solar cell. We studied different aspects of hematite (Fe₂O₃) as a photocatalyst: (i) light adsorption; (ii) electron/hole transport; (iii) band edge alignment relative to reaction potentials; (iv) surface reaction mechanism for water oxidation. Based on the computational results, we proposed design strategies for improving the efficiency of oxide-based photocatalysts.

In my current postdoctoral research, I expand my expertise to study catalysis with metals/metal oxides and metal-organic frameworks (MOFs): (i) CO₂ reduction on modified TiO₂ surface; (ii) hydrolysis of chemical warfare agents on MOFs; (iii) hydrogenation of ethylene and C-H activation of ethane on metal/metal oxide clusters.

Throughout my research, I have contributed to method development: (i) evaluation of U-J values for the DFT+U method; (ii) embedding model that treats subsystems at different levels of theory; (iii) fast implicit solvation model for large systems.

In the future, I will continue to focus on applying first-principles methods for research in sustainable energy and catalysis. The topics of interest will include photocatalysts and MOF materials, and extend to fuel cells and batteries, to make sustainable energy more affordable and more efficient.