Qing Zhao
Assistant Professor,
Chemical Engineering
Office
- 210 Cullinane
- 617.373.5892
Lab
- 259 Cullinane
Research Focus
Computational chemistry, heterogeneous catalysis, electronic structure theory, sustainable energy
About
Joined the Chemical Engineering Department in January 2022.
We are developing and leveraging computational modeling tools based on electronic structure theory to design catalysts for energy and sustainability and to understand fundamental chemistry in catalysis. We are interested in converting atmospheric molecules to valuable chemicals and fuels, such as carbon dioxide reduction reaction, nitrogen reduction reaction, and methane conversion.
Education
- Postdoctoral research associate, Princeton University, 2018-2021
- PhD, Massachusetts Institute of Technology, 2018
- MS, Massachusetts Institute of Technology, 2014
- BS, Shanghai Jiao Tong University & Purdue University, 2012
Honors & Awards
- 2025 National Science Foundation (NSF) CAREER Award
- 2025 ACS Petroleum Research Fund Doctoral New Investigator Award
- 2018 ACS Chemical Computing Group Excellence Award
Research Overview
Computational chemistry, heterogeneous catalysis, electronic structure theory, sustainable energy
We are an interdisciplinary group working at the interface with catalysis, computational chemistry, sustainable energy, and machine learning. Our research leverages and develops computational tools (density functional theory, embedded correlated wavefunction theory, machine learning) to aid the discovery of new catalysts (heterogeneous catalysts, single atom catalysts, high entropy alloy, low-dimensional catalysts) for sustainable energy applications (electrochemical CO2 reduction, nitrogen reduction reaction, methane activation, plastic waste upcycling).
Selected Research Projects
- Computational Characterization of Reaction Mechanisms and Catalytic Microenvironments in Redox-Mediated Ammonia Electrosynthesis
- – Principal Investigator, NSF
- First-Principles Discovery of Single-Atom Alloys as Coke-Resistant Catalysts for Direct Methane Activation
- – Principal Investigator, ACS Petroleum Research Fund
- Automated Embedded Correlated Wavefunction Theory for Kinetic Modeling in Heterogeneous Catalysis
- – Principal Investigator, NSF
- Accelerating Electrocatalyst Innovation: High-Throughput Automated Microkinetic, Multiscale, and Techno-economic Modeling
- – co-Principal Investigator, ARPA-E
Department Research Areas
Selected Publications
- M. Kothakonda, S. LaCroix, C. Zhou, J. Yang, J. Su, Q. Zhao*. Discovering Ni/Cu Single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study. ACS Catalysis, 2025, 15, 11608-11616. Supplementary cover art article. doi.org/10.1021/acscatal.5c02570
- C. Zhou, M. Kothakonda, Q. Zhao*. Towards the Computational Design of Single Atom Alloys for Methane to Ethylene Conversion. Journal of Catalysis, 2025, 448, 116194. doi.org/10.1016/j.jcat.2025.116194
- C. Zhou, Q. Zhao*. Revealing Mechanisms of Lithium-Mediated Nitrogen Reduction Reaction from First-Principles Simulations. ChemPhysChem, 2025, 26, e202401097. Front cover article. doi.org/10.1002/cphc.202401097
- C. Gallagher, M. Kothakonda, Q. Zhao*. Graphene-Based Single-Atom Catalysts for Electrochemical CO2 Reduction: Unraveling the Roles of Metals and Dopants in Tuning Activity. Physical Chemistry Chemical Physics, 2025, 27, 5464-5475. Front cover article. doi.org/10.1039/D4CP04212C
- C. Gallagher, W. Siddiqui, T. Arnold, C. Cheng, E. Su, Q. Zhao*. Benchmarking a Molecular Flake Model on the Road to Programmable Graphene-Based Single-Atom Catalysts. The Journal of Physical Chemistry C, 2024, 128, 2876-2883. doi.org/10.1021/acs.jpcc.3c07681
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Q. Zhao, J. M. P. Martirez, E. A. Carter. Charting C-C Coupling Pathways in Electrochemical CO2 Reduction on Cu(111) Using Embedded Correlated Wavefunction Theory. Proceedings of the National Academy of Sciences of the United States of America, 2022, 119, e2202931119. doi.org/10.1073/pnas.2202931119
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Q. Zhao, J. M. P. Martirez, E. A. Carter. Revisiting Understanding of Electrochemical CO2 Reduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory. Journal of the American Chemical Society, 2021,143, 6152-6164. doi.org/10.1021/jacs.1c00880
- Q. Zhao, H. J. Kulik. Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry? The Journal of Physical Chemistry Letters, 2019, 10, 5090-5098. doi.org/10.1021/acs.jpclett.9b01650
- Q. Zhao, H. J. Kulik. Electronic Structure Origins of Surface-Dependent Growth in III-V Quantum Dots. Chemistry of Materials, 2018, 30, 7154-7165. doi.org/10.1021/acs.chemmater.8b03125
Sep 08, 2025
How Research Experiences Shaped One Student’s Career Goals
Sarah LaCroix, E’27, chemical engineering and computer science, has participated in several incredible research opportunities at Northeastern University. Each experience positively impacted her future career aspirations, and now she wishes to pursue a career in research and development post-graduation.
Aug 22, 2025
Advancing Safer, Low-Cost Batteries for Grid Energy Storage
Chemical engineering student Eric Zimmerer, PhD’26, co-authored a paper with Rachana Somaskandan, E’25, Connor Fawcett, PhD’29, Assistant Professor Qing Zhao, and Associate Professor Joshua Gallaway on the “Dynamics of disordered intermediates during the two-electron alkaline MnO₂ conversion reaction for grid-scale batteries,” which was published in Joule
Jul 14, 2025
Designing Smarter Catalysts for Cleaner Methane Conversion
Sarah LaCroix, E’27, and Chengyu Zhou, PhD’28, co-authored a paper with ChE Assistant Professor Qing Zhao titled “Discovering Ni/Cu single-Atom Alloy as a Highly Active and Selective Catalyst for Direct Methane Conversion to Ethylene: A First-Principles Kinetic Study” that was featured in the Supplementary Journal Cover Art of ACS Catalysis.
Apr 07, 2025
ChE PhD Student’s Research Featured on ChemPhysChem Cover
Chengyu Zhou, PhD’ 28, chemical engineering, co-authored a paper with ChE Assistant Professor Qing Zhao titled “Revealing Mechanisms of Lithium-Mediated Nitrogen Reduction Reaction From First-Principles Simulations,” which was featured on the cover of ChemPhysChem, Volume 26, Issue 7.
Mar 31, 2025
ChE PhD Student To Receive 2025 Kokes Award
Colin Gallagher, PhD’27, chemical engineering, who works in ChE Assistant Professor Qing Zhao’s lab, was awarded a 2025 Kokes Award, which he will receive at the 29th North American Catalysis Society Meeting (NAM29), to be held in Atlanta, Georgia in June
Mar 18, 2025
ChE PhD Student’s Research Featured on Physical Chemistry Chemical Physics Cover
Colin Gallagher, PhD’27, chemical engineering, co-authored a paper with ChE Assistant Professor Qing Zhao titled “Graphene-Based Single-Atom Catalysts for Electrochemical CO₂ Reduction: Unraveling the Roles of Metals and Dopants in Tuning Activity,” which was featured as the cover art of Physical Chemistry Chemical Physics.
Feb 07, 2025
Spring 2025 PEAK Experiences Awardees for Undergrad Research
Several COE, COS, and Khoury students mentored by COE faculty are recipients of the Spring 2025 PEAK Experiences Awards from Northeastern’s Office of Undergraduate Research and Fellowships.
Jan 21, 2025
ChE PhD Student Wins Best Poster Award at NECS
Chengyu Zhou, PhD’28, chemical engineering, won the NECS Best Poster Award for research into sustainable, low-carbon ammonia production.
Dec 23, 2024
NSF CAREER Award for Efficient, Environmentally Friendly Ammonia Production
ChE Assistant Professor Qing Zhao received a $618,100 NSF CAREER Award for “Computational Characterization of Reaction Mechanisms and Catalytic Microenvironments in Redox-Mediated Ammonia Electrosynthesis.” She is researching a more efficient and environmentally friendly ammonia production process; ammonia is a critical component of the production of fertilizer.
Nov 22, 2024
Advancing Methane Conversion Catalyst Research
ChE Assistant Professor Qing Zhao received a $110,000 American Chemical Society (ACS) Petroleum Research Fund Doctoral New Investigator Award for “First-Principles Discovery of Single-Atom Alloys as Coke-Resistant Catalysts for Direct Methane Activation.” Using electronic structure theory, Zhao is designing catalysts at the atomic level to convert earth-abundant methane into value-added multi-carbon hydrocarbons.