(337az) Microkinetic Analysis of Programmable Catalysts: Beyond the Basics
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Meet the Candidates Poster Sessions
Meet the Industry Candidates Poster Session: Process & Product Development and Manufacturing in Chemicals & Pharmaceuticals
Tuesday, November 7, 2023 - 1:00pm to 3:00pm
Catalysis, reaction & process modeling, data science, surface science, semiconductors
Abstract
My Ph.D. research has focused on evaluating “programmable†catalysts through a combination of modeling and experimental studies. Programmable catalysts are materials whose properties can be manipulated at the timescale of a turnover frequency, leading to enhancement of reaction rates and control of reaction selectivity.
My microkinetic modeling studies initially focused on model reactions, where the results provided fundamental learnings on the optimization of programmable catalysts for controlling reaction rates and directionality. I am currently investigating the impact of parameter uncertainty on predictions of dynamic rate enhancement. My goal is to understand how precisely kinetic models can predict the optimal operating conditions of programmable catalysts. Additionally, I am modeling electrocatalytic reactions to determine the extent to which programmable catalysts can lower the overpotential necessary to reach a target current density.
Experimentally, my research focused on catalytic condensers, a type of programmable catalyst based on parallel plate capacitors. The electronic occupation of the catalyst is manipulated when the capacitor is charged by application of an electrical bias, leading to changes in catalyst-adsorbate interactions. These changes were characterized through temperature programmed desorption and surface reaction, demonstrating that the first generation of catalytic condensers can alter activation and desorption barriers by approximately 0.2 eV when the catalyst stores up to 0.1 excess charges per active site. Comparing to modeling results, a 0.2 eV change is expected to lead to rate enhancement under dynamic (oscillatory) operating conditions.
Overall, my Ph.D. research contributed to an improved understanding of the performance, synthesis, and characterization of programmable catalysts, a new strategy for enhancing catalyst performance.