TP8: Theoretical studies of t-HP and e-HP using DFT calculations

Dr. Dmitry Sharapa
Aliena Winterbauer

Motivation and objectives:
This project aims at a theoretical description of t-HP and e-HP using density functional theory (DFT) calculations (both static and via molecular dynamics simulations (also based on ma-chine learned force fields)) in conjunction with microkinetic modeling of the associated pro-cesses occurring on the surface of the catalyst and at the solid-liquid interface. Pd- and Pt-based surface models will serve as a starting point to understand how these processes de-pend on the nature and surroundings of the active site (e.g. catalyst structure, solvent / elec-trolyte, pH, applied potential) and to derive an understanding of the underlying (electronic) factors that guide the activity and selectivity of these processes. Through extension to bi-metallic catalysts we aim to derive relationships of surface structure and thus activity / selec-tivity trends. The goal is to further establish kinetic models for both processes and to identify similarities and differences between t-HP and e-HP.