Liang Zhang

Assistant Professor

Department of Chemical and Biomolecular Engineering

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Ph.D., The University of Texas at Austin (2014)

Professional activities

Member: American Chemical Society (ACS)
Member: American Institute of Chemical Engineers (AIChE)

Current Research

Research at Dr. Zhang’s lab focuses on developing theoretical frameworks and computational methods to accelerate the discovery of materials. In particular, we are interested in catalytic materials and other functional materials that enable efficient chemical transformation and energy storage. We run virtual experiments on High Performance Computing (HPC) clusters, where chemical reactions or materials are simulated at the atomic scale.

1. Core/shell materials: the structure-property correlation, understanding based the electronic structure, stability .
2. Computational design of catalytic materials for CO2 reduction,  H₂/O₂-H₂O electrochemical conversion and other chemical transformation and energy storage applications.
3. Developing methods that enable a dynamic understanding of nanoparticle catalysis: the coupling between the morphologic evolving of the particle and its catalytic performance.
4. Developing a general multi-scale computational framework to model catalytic combustion processes.

Previous Positions

2016-2018	Postdoctoral Research Associate, University of Pennsylvania
2015-2016	Postdoctoral Research Associate, Stanford University
2014-2015	Postdoctoral Research Associate, UT Austin
2009-2014	Graduate Research Assistant, UT Austin
2011-2013	Research Educator, Freshman Research Initiative, UT Austin

Selected Publications (Google Scholar)

• Lucci, F. R.; Zhang, L.; Thuening, T.; Uhlman , M. B.; Schilling, A. C.; Henkelman, G.; Sykes, E. C. H., “The Effect of Single Pd Atoms on the Energetics of Recombinative O2 Desorption from Au (111)“. Surf. Sci., 2018, 677, 296–300.
• Akbashev, A.R.; Zhang, L.; Chueh, W.C.; Vojvodic, A. “Activation of SrTiO3 with Subsurface SrRuO3 for Oxygen Evolution Reaction”, Energy Environ. Sci., 2018, 11, 1762-1769 (Inside Cover)
• Shin, K.; Zhang, L.; An, H.; Ha, H.; Yoo, M.; Lee, H. M.; Henkelman, G.; Kim, H. Y. “Interface Engineering for A Rational Design of Poison-free Bimetallic CO Oxidation Catalysts”, Nanoscale, 2017, 9, 5244-5253.
• Luo, L.; Zhang, L.; Duan, Z.; Lapp, A. S.; Henkelman, G.; Crooks R. M. “Efficient CO Oxidation Using Dendrimer-Encapsulated Pt Nanoparticles Activated with <2% Cu Surface Atoms”, ACS Nano., 2016, 10, 8760-8769.
• Zhang, L.; Chill, S.; Henkelman, G. “Distributed Replica Dynamics”, J. Chem. Phys., 2015, 143, 174112.
• Zhang, L.; Anderson, R. M; Crooks R. M; Henkelman, G. “Correlating Structure and Function of Metal Nanoparticles for Catalysis”, Surf. Sci., 2015, 640, 65-72.
• Zhang, L.; Henkelman, G. “Computational Design of Alloy-Core@Shell Metal Nanoparticle Catalysts”, ACS Catal., 2015, 5, 655-660.
• Zhang, L. and Henkelman, G. “Design of Pt-shell Nanoparticles with Alloy Cores for the Oxygen Reduction Reaction”, ACS Nano, 2013, 7, 9168-9172.