(6c) Computational Design of Hetero-Structured Catalysts for Energy

Zhang, L., Stanford U. & SLAC National Accelerator Laboratory
Research Interests:

Given the crucial role of catalysis science in our society, understanding how to design catalysts with the proper structure for desired catalytic activity and selectivity is a grand challenge. Hetero-structured materials such as core shell nanoparticles provide an extra degrees of freedom for activity tuning and control.

My expertise is in computational materials and catalyst design in close collaboration with experimental collaborators. My PhD research was dedicated to developing a fundamental and detailed understanding of the relationship between the structure of nanoscopic metallic catalysts and their function using first participial simulations. Instead of quantifying absolute catalytic activity; rather, I showed in a quantitative way how reactivity descriptors (which are known to correlate with the activity) vary with the particle structure and composition. During my post-doc at Stanford University and University of Pennsylvania, I have extended my research to a broader pool of materials with a higher complexity, such as metal oxides, metal carbides, and two-dimensional materials, and diversified my computational tool set.

My future research directions will focus, but not be limited to:

1) Development of a general picture for structure-reactivity correlation of different classes of hetero-structures including core shell nanoparticles.

2) Development of an understanding of dynamic catalytic processes on nanoparticles. The descriptor-based screening approach only provides a static and mean-field description of the catalysis on a nanoparticle. In reality, the morphology of the nanoparticle is varying during reaction, where a dynamic understanding is crucial to establish an accurate access of the catalytic function of the nanoparticle.

3) Development of a long-time scale simulation method suitable for distributed computing environments and its application to catalytic processes of complex materials.

Post-doctoral Experiences

University of Pennsylvania, Chemical and Biomolecular Engineering Supervisor: Aleksandra Vojvodic

Projects (a. Hetero-structured materials)


Stanford University, Chemical Engineering

Supervisor: Jens. K. Nørskov

Projects (a. Tailoring the Catalytic Activity of Perovskites b. CO activation under confinement)


PhD Thesis:

University of Texas at Austin, Chemistry

Supervisor: Graeme A. Henkelman

Dissertation: â??Theoretical study of correlation between structure and function for nanoparticle catalystsâ?

Teaching Interests:

I have two years teaching experiences as a research educator of the Freshman Research Initiative (FRI) program at UT-Austin, where undergraduate students are exposed to authentic theoretical chemistry research. In addition to lecturing classes, I have TA:ed Physical Chemistry lab classes at UTAustin. In addition, I have also mentored graduate students in my group.


Selected Publications: 

  1. L. Zhang and G. Henkelman, Computational design of alloy-core@shell metal nanoparticle catalysts, ACS Catal. 5, 655-660 (2015).
  2. L. Zhang, S. Chill, and G. Henkelman, Distributed Replica Dynamics J. Chem. Phys. 143, 174112 (2015).
  3. S. García, L. Zhang, G. W. Piburn, G. Henkelman, and S. M. Humphrey, Microwave Synthesis of Classically Immiscible Rhodium-Silver and Rhodium-Gold Alloy Nanoparticles: Highly Active Hydrogenation Catalysts, ACS Nano 8, 11512-11521 (2014).
  4. G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol over Au(111), J. Am. Chem. Soc. 136, 6489-6498 (2014)
  5. L. Zhang, R. Iyyamperumal, D. F. Yancey, R. M. Crooks, and G. Henkelman, Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction, ACS Nano 7, 9168-9172 (2013).
  6. L. Zhang, H.-Y. Kim, and G. Henkelman, CO oxidation at the Aâ?¦
  7. R. Iyyamperumal, L. Zhang, G. Henkelman, and R. M. Crooks, Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles, J. Am. Chem. Soc. 135, 5521-5524 (2013).


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