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07/2022: Wali Siddiqui joins the group as an undergraduate researcher. Welcome Wali!
Welcome to Zhao Group at NEU!
We develop and apply electronic structure theory, including density functional theory, embedded correlated wavefunction theory, machine learning-assisted molecular dynamics, to design heterogeneous catalysts. We are interested in transforming carbon dioxide to fuels, converting nitrogen gas to ammonia, activating methane to multi-carbon hydrocarbons, and upcycling plastic wastes! We have openings for graduate students.
Latest News on Publication:
06/2025: Our previous postdoc, Manish's paper on designing single atom alloy catalysts for direct methane conversion is published in ACS Catalysis. It is featured on the journal supplementary cover. Check it out here!
05/2025: Chengyu's paper on developing design principles for single atom alloy catalysts for methane to ethylene conversion is published in Journal of Catalysis. Check it out here!
02/2025: Chengyu's paper on elucidating reaction mechanisms of lithium-mediated nitrogen reduction reaction for ammonia electrosynthesis is published in ChemPhysChem. It is featured on the journal front cover. Check it out here!
01/2025: Colin's paper on understanding the role of metals and dopants in tuning reactivity of graphene-based single atom catalysts for CO2 reduction is published in Physical Chemistry Chemical Physics. It is featured on the journal front cover. Check it out here!
Latest News on Group Member:
07/2025: Dr. Kwanpyung Lee joined us as a postdoctoral research associate. He will develop and apply embedded correlated wavefunction theory to study heterogeneous catalysis. Welcome Kwan!
03/2025: Colin received 2025 Kokes Award for the 29th North American Catalysis Society Meeting (NAM 29)!
01/2025: Chengyu won first prize of the best poster award at New England Catalysis Symposium!
09/2024: Caroline Leduc joined us as a MS student. She will study waste plastic upcycling. Welcome Caroline!
08/2024: Connor Fawcett joined us as a PhD student. He will develop embedded correlated wavefunction theory to make it more computationally efficient and can be used as a blackbox. Welcome Connor!
Latest News on Grants:
12/2024: Qing received NSF CAREER award to advance ammonia electrosynthesis via lithium-mediated nitrogen reduction reaction using computational modeling. Check it out here!
11/2024: We received a grant from ACS Petroleum Research Fund to design single atom alloy catalysts for methane activation. Check it out here!
04/2024: We received a grant from NSF to work on developing accurate electronic structure theory, embedded correlated wavefunction theory, for kinetic modeling in heterogeneous catalysis. Check it out here!
