top of page

Computational Catalyst Design

We develop and apply quantum mechanical methods to design catalysts for sustainable energy applications!


Welcome to the Zhao Research Group at Northeastern University, Chemical Engineering Department!


We are an interdisciplinary group working at the interface with computational chemistry, catalysis, materials science, sustainable energy, and machine learning. We focus on developing and applying computational tools (quantum mechanical simulations and machine learning models) to aid the discovery and design of new materials (heterogeneous catalysts, single atom catalysts, nanoparticles, and polymers) for sustainable energy applications (electrochemical CO2 reduction, water splitting, ammonia synthesis, and battery)! 

Latest News:


Welcome to new members! ​

01/2023: Welcome to our first Ph.D. students, Andrew Luu and Colin Gallagher!

Paper published in PNAS!

10/2022: Our paper on elucidating C-C coupling mechanisms in CO2RR is published in PNAS. Check it out here!

Paper published in JPCL!

10/2022: Our paper on rationalizing CO hydrogenation step in CO2RR is published in JPCL. Check it out here!

We have openings!

Openings for graduate students. We have multiple openings for graduate students! Opportunities are broadly in the area of computational catalyst design and sustainable energy applications. Graduate students (including Masters students) admitted to Chemical Engineering Department at Northeastern University are welcome to contact Dr. Zhao ( to discuss potential projects. 

Undergraduates. We are always eager to welcome highly-motivated undergraduate students to join our lab.

Postdoctoral openings. We have one immediate postdoctoral opening. Areas of interest include heterogeneous catalysis, electronic structure methods, and machine learning for high-throughput catalyst and material design.

bottom of page