Qing Zhao
Assistant Professor,
Chemical Engineering
Office
- 210 Cullinane
- 617.373.5892
Lab
- 259 Cullinane
Research Focus
Computational catalyst and material design for sustainable energy applications.
About
Joined the Chemical Engineering Department in January 2022.
We are an interdisciplinary group working at the interface with computational chemistry, materials science, sustainable energy, and machine learning. Our research leverages and develops computational tools (first-principles methods and machine learning models) to design new catalysts and materials (heterogeneous catalysts, nanoparticles, and polymers) for sustainable energy applications (electrochemical CO2 reduction, water splitting, solar cell, and battery).
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
2018 ACS Chemical Computing Group Excellence Award
Research Overview
Computational catalyst and material design for sustainable energy applications.
We are an interdisciplinary group working at the interface with computational chemistry, materials science, sustainable energy, and machine learning. Our research leverages and develops computational tools (first-principles methods and machine learning models) to aid the discovery of new materials (heterogeneous catalysts, nanoparticles, and polymers) for sustainable energy applications (electrochemical CO2 reduction, water splitting, solar cell, and battery). Our group employs first-principle methods, especially density functional theory and embedded correlated wavefunction theory, to understand reaction mechanisms of heterogenous catalysis, surface chemistry of quantum dots, and structure-property relationships of nanostructured materials. We also develop end-to-end artificial intelligence models to dramatically accelerate catalyst and material design towards the realization of new and clean energy!
Selected Research Projects
- 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
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Zhao, Q.; Martirez, J. M. P.; Carter, E. A. 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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Zhao, Q.; Martirez, J. M. P.; Carter, E. A. Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods. The Journal of Physical Chemistry Letters, 2022, 13, 10282-10290. doi.org/10.1021/acs.jpclett.2c02444
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Zhao, Q.; Martirez, J. M. P.; Carter, E. A. 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
- Zhao, Q.; Zhang, X.; Martirez, J. M. P.; Carter, E. A., Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111). Journal of Chemical Theory and Computation, 2020, 16, 7078-7088. doi.org/10.1021/acs.jctc.0c00341
- Zhao, Q.; Carter, E. A. Revisiting Competing Paths in Electrochemical CO2 Reduction Reaction on Copper via Embedded Correlated Wavefunction Theory. Journal of Chemical Theory and Computation, 2020, 16, 6528-6538. doi.org/10.1021/acs.jctc.0c00583
- Zhao, Q.; Kulik, H. J. 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
- Zhao, Q.; Kulik, H. J. 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
- Zhao, Q.; Kulik, H. J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of Chemical Theory and Computation, 2018, 14, 670-683. ACS Editors’ Choice, Most read article in JCTC in 2018. doi.org/10.1021/acs.jctc.7b01061
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, who is advised by Qing Zhao, assistant professor of chemical engineering, won first place for the Best Poster Award at the New England Catalysis Symposium (NECS) for his poster “Computational Insights into Lithium-Mediated Electrochemical Nitrogen Reduction Reaction for Sustainable 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.
Apr 12, 2024
New Methods for Ammonia Electrosynthesis Modeling
ChE Assistant Professor Qing Zhao was awarded a $537,226 NSF award for “Automated Embedded Correlated Wavefunction Theory for Kinetic Modeling in Heterogeneous Catalysis.”
Aug 04, 2023
Developing a Computer Model for Carbon Dioxide Conversion
ChE Associate Professor Richard West, ChE/COS Assistant Professor Magda Barecka, and ChE Assistant Professor Qing Zhao were awarded a $500,000 grant for “Accelerating Electrocatalyst Innovation: High-Throughput Automated Microkinetic, Multiscale, and Techno-economic Modeling” as part of the Creating Revolutionary Energy and Technology Endeavors (CREATE) Exploratory Topic managed by the Advanced Research Projects Agency-Energy (ARPA-E).
Jan 03, 2022
New Faculty Spotlight: Qing Zhao
Qing Zhao joins the Chemical Engineering department in January 2022 as an Assistant Professor.