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Welcome to the Computational Catalyst Design Group led by Dr. Qing Zhao in the Chemical Engineering Department at Northeastern! We develop and apply computational tools based on quantum mechanics and machine learning to understand and design heterogeneous catalysts for sustainable energy applications and environmental protection. Specifically, we are currently interested in how we can convert carbon dioxide and nitrogen gas to useful fuels and chemical feedstocks. 

Latest News:

09/2023: Dr. Kothakonda joined us as a postdoc. He is going to work on high-throughput electrocatalyst design. Welcome Manish!

09/2023: Chengyu joined us as a PhD student. He is going to work on lithium-mediated nitrogen reduction reaction. Welcome Chengyu!

08/2023: We received a grant from ARPA-E to work on high-throughput automated microkinetic modeling for electrocatalysts. Check it out here!

Considering joining us?

Openings for graduate students. We have multiple openings for graduate students! You can apply to our graduate program using this link. Graduate students (including Masters students) admitted to Chemical Engineering at Northeastern are welcome to contact Dr. Zhao ( to discuss potential projects. 

Openings for undergraduates. We are always eager to welcome highly-motivated undergraduate students to join our lab.


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