Hongshan Bi Awarded Marvin D. Rausch Fellowship
Hongshan Bi (Zhou’s Group) received the Marvin D. Rausch Fellowship award. Research: Electrocatalytic reduction of carbon dioxide (CO2) provides a unique strategy for carbon neutrality. However, the screening of efficient catalysts and the investigation of catalytic mechanisms face many challenges. In the Zhou Lab, these issues can be addressed through first-principles quantum mechanical simulations. We have designed a novel two-dimensional catalyst with dual copper atoms loaded on nitrogen-doped graphene. In the simulation process, we consider solvent effects, pH influences, and the impact of applied electrode voltage on reaction free energy. By systematically exploring the entire reaction pathway, we identify the most probable reaction pathways. Research result indicates that dual transition metal active sites play a crucial role in stabilizing reaction intermediates, ultimately guiding the production of the final product, methanol. This research work provides the community to gain a deeper understanding of the electrocatalytic mechanism of CO2RR.