Research Interests: One of main challenges in the rational design of alloy catalysts is the difficulty of fully characterizing the atomic arrangements using experimental methods. It is also prohibitively expensive to assess all possible atomic arrangements using theoretical calculations due to the combinatorial explosion in the number of possible structures in alloys that allow substitutional disorder. To address this challenge, I present new developments in the use of the cluster expansion method, trained by of
ab-initio calculations, to rationally design alloy catalysts by building atomic-scale structure-property-activity relationships. I use Pt–Ni alloy catalysts for the oxygen reduction reaction (ORR) as examples to illustrate my methods, which can be generally applied to other alloys for other chemical reactions. I will demonstrate how I develop a lattice-parameter-dependent slab cluster expansion to computationally map the structure and catalytic activity of a Pt–Ni(111) alloy surface at every point in the bulk phase diagram. These maps make it possible to identify the synthesis conditions likely to result in highly active catalysts. I also will introduce a method to calculate the activity for alloy nanoparticles with experimentally relevant sizes (5 nm ‒ 10 nm) by building a quaternary Pt‒Ni‒OH-Vacancy cluster expansion to explicitly predict *OH binding energies. Using this model, I evaluate how different parameters of Pt–Ni nanoparticles affect ORR activity: size (2 nm ‒ 10 nm), Pt composition (50% ‒ 100%), and shape. This approach provides theoretical insights into how to tune the structures of alloy nanoparticles to optimize catalytic activity.
Teaching Interests: During my Ph.D. period at Johns Hopkins University, I worked as a teaching assistant for two courses, General Physics and General Physics Lab for undergraduate with class sizes of 24. As a TA, I accumulated rich experience in teaching by preparing and giving weekly presentations, and holding weekly office hours. For my teaching interests, provided I have B.S and Ph.D. degrees in Physics (major in Condensed Matter Physics), I believe I am qualified for teaching courses related to condensed matter physics, such as Solid State Physics, Electromagnetics, Quantum Mechanics, and Statistical Mechanics, at both undergraduate and graduate levels. I also plan to develop a graduate-level lab-oriented course to introduce commonly used computational methods closely related to my research on nanomaterials for energy storage and conversion.
