(6ai) First-Principles Modeling of Catalysts: Novel Algorithms and Reaction Mechanisms
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Meet the Faculty Candidate Poster Session – Sponsored by the Education Division
Sunday, November 13, 2016 - 1:00pm-3:30pm
My research employs first-principles (ab initio) electronic-structure theory and molecular simulation to understand heterogeneous and homogeneous catalytic phenomena under realistic conditions, and to generate a platform for rational catalyst design and use in chemical synthesis and pollution abatement. Specific areas of interest include the evaluation and design of amorphous catalytic materials; the kinetic characterization of heterogeneous catalysts, with an emphasis on the use of supported nanoclusters and metals atomically-dispersed on metal-oxides; theory and simulation of catalyst dynamics under reaction conditions; Metal-organic frameworks as catalysts and catalyst supports; and the development of efficient computational methodologies for predicting accurate thermodynamics and kinetics of homogeneous reactions (e.g., C-H activation of alkanes and chiral catalysis).
I look forward to developing and teaching courses at both the graduate and undergraduate level. Teaching has been an interest of mine since a young age, and I see classroom instruction as a natural counterpart to the mentoring that happens with students and post-docs in a research group. My teaching philosophy is to encourage students to reflect on their own understanding of the course material and to scrutinize the possibilities that arise when example problems are modified. My ultimate goal is to equip students with the engineering tools and mindset to tackle the pressing challenges facing modern society. I am enthusiastic to develop Catalysis and Molecular Modeling electives at both the graduate and undergraduate level.
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