Qing Zhao

Assistant Professor,  Chemical Engineering

Contact

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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!

Computational Catalyst and Material Design Lab

Selected Publications

  • Zhao, Q.; Martirez, J. M. P.; Carter, E. A. Revisiting Understanding of Electrochemical COReduction on Cu(111): Competing Proton-Coupled Electron Transfer Reaction Mechanisms Revealed by Embedded Correlated Wavefunction Theory. Journal of the American Chemical Society2021,143, 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: HDesorption from and CHDissociation 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
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Qing Zhao

Faculty

Jan 03, 2022

New Faculty Spotlight: Qing Zhao

Qing Zhao joins the Chemical Engineering department in January 2022 as an Assistant Professor.

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