Project Details
Projekt
Theoretical studies of t-HP and e-HP using DFT calculations
Applicant
Professor Dr. Felix Studt
Subject Area
Technical Chemistry
Term
since 2024
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 525028514
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 machine learned force fields)) in conjunction with microkinetic modeling of the associated processes 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 depend on the nature and surroundings of the active site (e.g. catalyst structure, solvent/electrolyte, pH, applied potential) and to derive an understanding of the underlying (electronic) factors that guide the activity and selectivity of these processes. Afterwards we will extend our analysis to bi-metallic catalysts (e.g. PdAu, PdAg) in an attempt to derive relationships of surface structure and activity/selectivity trends. We aim at establishing kinetic models for both processes in order to identify similarities between t-HP and e-HP. Modeling of experimentally observed spectroscopic signatures (e.g. infrared, X-ray) will help establish active site motifs and catalyst structure and to determine important reaction intermediates (e.g. from IR spectroscopy of adsorbates on the catalyst surface).
DFG Programme
Research Units
