Alternative Algebraic Perspectives on CO/H2 PROX over MnO2 Composite Catalysts DOI Creative Commons
Marco Bertini, Francesco Ferrante, Laura Gueci

et al.

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: May 2, 2025

This study presents a graph-based approach to investigate the steady-state kinetics of preferential CO oxidation process in H2 (PROX) occurring on MnO2 model fragment with manganese centers at varying states, simulating surface Mn(IV) active sites composite MnO2-CeO2 catalyst previously used experimental applications. A novel modeling approach, termed DFT kinetic analysis (DFT-GKA), is introduced. It utilizes free activation energy (ΔG⧧) values characterize linear elementary events, supposed pseudosteady-state, this complex reaction system, as determined through density functional theory (DFT) integrated by thermochemical calculations. The implementation achieved using homemade Common Lisp code, specifically designed for efficient manipulation long lists essential analysis. Finally, comprehensive ab initio descriptors related CO/H2 PROX catalytic oxide fragments are discussed, highlighting their significance future research and

Language: Английский

Alternative Algebraic Perspectives on CO/H2 PROX over MnO2 Composite Catalysts DOI Creative Commons
Marco Bertini, Francesco Ferrante, Laura Gueci

et al.

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: May 2, 2025

This study presents a graph-based approach to investigate the steady-state kinetics of preferential CO oxidation process in H2 (PROX) occurring on MnO2 model fragment with manganese centers at varying states, simulating surface Mn(IV) active sites composite MnO2-CeO2 catalyst previously used experimental applications. A novel modeling approach, termed DFT kinetic analysis (DFT-GKA), is introduced. It utilizes free activation energy (ΔG⧧) values characterize linear elementary events, supposed pseudosteady-state, this complex reaction system, as determined through density functional theory (DFT) integrated by thermochemical calculations. The implementation achieved using homemade Common Lisp code, specifically designed for efficient manipulation long lists essential analysis. Finally, comprehensive ab initio descriptors related CO/H2 PROX catalytic oxide fragments are discussed, highlighting their significance future research and

Language: Английский

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