(7ic) Correlating Structure and Performance of Heterostrcuted Materials for Energy Generation and Storage

Given the crucial role of catalysis science to our society, understanding of how to design catalyst structure for desired catalytic activity and selectivity becomes a grand challenge. Hetero-structured materials provide extra degrees of freedom for tuning. My PhD research was dedicated to develop a fundamental and detailed understanding of the relationship between the structure of nanoscopic metallic catalysts and their function using first participial simulation. Instead of quantifying absolute catalytic activity; rather, I am able to calculate how reactivity descriptors (which are known to correlate with the activity) vary with the particle structure and composition. In my post-doc at Stanford and U Penn, I then extended my research to a boarder pool of materials with higher complexity, such as metal oxide, metal carbides, 2D materials.

My future research direction will be focused, but not limited to the followings

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

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

3) Development of long-time scale simulation method suitable for distributed computing environment and its application on catalytic processes.

Teaching Interests:

I have two years’ teaching experiences as a research educator of Freshman Research Initiative(FRI) program at UT-Austin, where undergraduate students are exposed to authentic theoretical chemistry research. In addition to lecture classes, I have TAed "Physical chemistry lab" classes at UTAustin. Spring 2017, I have TAed and guest lectured “Computational Science of Energy and Chemical Transformations”, where I helped to setup and develop the course.

I like to take the advantage of exposing students to the frontier research during the lecture, which not only largely attracted students’ attention on the course but also received some interesting feedback on your own research.