Research
My research mainly focuses on developing and applying various computational methodologies to elucidate the fundamental chemistry in heterogeneous catalysis and design materials and catalysts for sustainable materials applications.
Reaction mechanisms of lithium-mediated nitrogen reduction reaction
Ammonia is an essential component in fertilizer production and is increasingly recognized as a promising carbon-free energy carrier. Recently, renewable electricity-powered lithium-mediated nitrogen reduction reaction (Li-NRR) has emerged as an environmentally friendly approach to produce ammonia, compared to the traditional energy-intensive Haber-Bosch process with significant CO2 emissions. Given the limited understanding of the reaction mechanisms underlying Li-NRR, we will develop a novel computational framework to elucidate Li-NRR mechanisms.
Catalytic microenvironments in lithium-mediated nitrogen reduction reaction
The solid electrolyte interphase (SEI) plays a crucial role in Li-NRR by providing active sites for nitrogen activation and reduction. Despite its recognized significance, the formation process of SEI and the interactions between electrolyte, SEI, and electrode are poorly understood. To achieve a deeper mechanistic understanding of SEI formation and its role in Li-NRR, we will develop a novel approach to study the dynamic processes of SEI formation and evolution under realistic electrochemical conditions in Li-NRR.
Computational design of single atom alloy catalysts for direct methane conversion
Single atom alloys (SAAs) have emerged as promising catalysts for direct methane conversion due to their unique properties of efficient C-H activation, selective C-C coupling, and coke resistance. We employed DFT to systematically evaluate the stability, activity and selectivity of SAA catalysts for the chemistry of direct methane conversion into ethylene, and identified key design principles and descriptors that correlate with catalyst performance. To accelerate the exploration of thousands of SAA candidates for this chemistry, we will implement a novel high-throughput screening framework to find optimal SAA catalysts for direct methane transformation.
