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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, and nanoparticles) for sustainable energy applications (electrochemical CO2 reduction, water electrolysis, ammonia synthesis, methane activation, and battery)! 

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

Zhao Group

Latest News:

04/2023: Pax passed his MS thesis defense! Congratulations Pax!

04/2023: Our collaboration work on CO2RR on twin boundary Cu is published in JACS. Check it out here!

03/2023: Qing attended ACS Spring Meeting in Indianapolis and gave an invited talk on heterogeneous catalysis.

03/2023: Qing visited University of Massachusetts, Lowell and gave an invited talk at ChemE Seminar.

10/2022: Our paper on elucidating C-C coupling mechanisms in CO2RR is published in PNAS. 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.

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