(7ee) Computational Driven Strategies for the Rational Design of Novel Catalysts for Clean Energy Generation and Fuel Synthesis

First principles density functional theory (DFT) calculations have been proven successful in predicting materials properties at the nanoscale for various applications, including those for energy related catalysis and electrocatalysis. Such calculations not only provide atomic details of the underlying reaction mechanisms that are not easily accessible in experiments, but also predict catalytic trends that can ultimately provide rational guidance toward the development of improved catalysts. The static DFT calculations performed at 0 K provide valuable insights to understand the fundamentals of a chemical reaction. However, they lack the accurate prediction of the kinetics of reactions occurring at experimental reaction conditions. This can be addressed by kinetic Monte Carlo (KMC) simulations performed at experimental reaction conditions using the DFT calculated energetics: activation energies, rate constants and so on. Therefore, KMC simulations provide a way to directly compare the theoretical results with experimental ones and validate the predictions made on the basis of DFT calculations.

In this work, combined DFT and KMC simulations are performed to gain atomic level understanding of the reaction mechanisms and guidance to tune the activity and selectivity of CO₂ hydrogenation to C1 (CO, CH₃OH and CH₄) compounds on metal/oxide catalysts. The DFT and KMC study show that the activation and conversion of CO₂ can be achieved on multifunctional catalytic sites available at the metal/oxide interface by taking advantage of the synergy between the metal nanoparticles and oxide support. The CO selectivity is found to be primarily controlled by the CO binding energy. In contrast, the CH₃OH selectivity can be tuned selectively by improving the stability of *CO, *HCO, and *H₂CO while destabilizing *HCOO and *H₃CO intermediates. Finally, to tune the selectivity of metal/oxide catalysts toward CH₄ the metal/oxide interfaces should strengthen the binding for H_xCO species to facilitate the C-O bond scission.

Teaching Interests:

Classroom teaching creates an environment where students learn, interact, challenge and respect others ideas. Most important to me, classroom teaching provides an opportunity to foster students’ passion and curiosity, instill civic values and train the citizens of tomorrow which might not be possible in any other setting.

Mastering my students about science concepts and developing problem solving skills to the problems that are inherent to the nature are main goals of my teaching. Students tend to learn fundamental concepts better when they find themselves applying textbook concepts to some real world problems/examples. I found students more interested when the course materials and assignments to some extent are related to real life experiences. Furthermore, I experienced that students enjoy in a class even with little activities (in individual or group). Thus as an instructor, I try to integrate scientific knowledge to real life experiences with examples and hands-on activities. My tools for successful teaching are student-centered teaching pedagogy, an interactive classroom environment, and hands-on demonstrations.