Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide This study presents a graph-based approach to investigate the steady-state kinetics of the preferential CO oxidation process in H 2 (PROX) occurring on a MnO 2 model fragment with manganese centers at varying oxidation states, simulating the surface Mn(IV) active sites of a composite MnO 2 –CeO 2 catalyst previously used in experimental applications. A novel modeling approach, termed DFT graph-based kinetic analysis (DFT-GKA), is introduced. It utilizes free activation energy (Δ G ⧧ ) values to characterize linear elementary events, supposed at pseudosteady-state, in this complex reaction system, as determined through density functional theory (DFT) integrated by thermochemical calculations. The implementation of this model is achieved using a homemade Common Lisp code, specifically designed for efficient manipulation of long lists essential for the analysis. Finally, the comprehensive ab initio DFT kinetic descriptors related to the CO/H 2 PROX catalytic process on the manganese oxide fragments are discussed, highlighting their significance for future research and applications.
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Award: G8417725292
OpenAlex ID: W4410036239