(7ij) Wave Function-Based Framework for Computational Catalyst Discovery

Mironenko, A. V., University of Delaware
Research Interests:

In heterogeneous catalysis, the primary unsolved problem is determination of the most optimal catalyst type, structure, and composition for an arbitrary chemical reaction. Breakthroughs in the critical areas of precious metal-free catalysis and carbon-neutral production of chemicals depend on the knowledge of “ideal” catalyst site properties. For my faculty research, I propose a methodological advancement in the area of computational chemistry, aimed at tackling the catalyst discovery problem. Previously, I have demonstrated as a proof of concept that systematic reduction of Kohn-Sham equations of the density functional theory (DFT) that employ the notions of Harris energy functional and chemical pseudopotential theory, lead to Huckel theory-type equations governing energetics of surface processes. Reformulation of the method in terms of local molecular orbitals indicate that a limited set of atom-specific parameters (3 per each interacting atom pair) plus the interatomic connectivity uniquely defines the energy of a “catalyst + reaction intermediate” system. Consequently, systematic variations of parameters describing the catalyst for a given known reaction mechanism allow determination of the local catalyst site structure and composition that should yield the highest reaction rates and/or product selectivities. The method provides a chemistry-inspired alternative to widely used linear scaling relationships in catalyst design and holds promise for simultaneous optimization of reaction pathways and heterogeneous catalysts.

Teaching Interests:

I have always been enthusiastic about teaching science in the classroom setting, be it an explanation of difficult concepts to students, demonstration of a “big picture” relevant to material being studied, or going through homework solutions. I am a strong believer that problem solving is the crucial skill that students should acquire in the class, which not only help them advance the research, but also facilitate understanding of seemingly abstract ideas, such as entropy. In addition, due to the fact that students internalize just 10% of all information presented in the traditional lecture format, I am a proponent of the interactive lecture format, in which it is critical for a professor to stimulate class discussions and ask questions. My ultimate goal is to educate the future generation of chemical engineers and equip them with the knowledge for tackling 21st century problems our society faces. I am very motivated to develop Quantum Theory for Engineers elective at the graduate level.