Work

First‐Principles Microkinetic Models for Crowded Surfaces

Year: 2025

Type: article

Abstract: Catalytic reactions such as hydrogenations often occur on crowded surfaces. First‐principles microkinetic models are typically based on low‐coverage DFT calculations and therefore fail to capture the effect of the high coverage on the reaction energies and reaction kinetics, resulting in low turn‐over frequencies and incorrect selectivities. We discuss several approaches to incorporate realistic surface coverages in first‐principles microkinetic models.

Source: ChemCatChem

DOI: 10.1002/cctc.202500311

Authors: Dilan Tuncer, Konstantijn T. Rommens, Thobani G. Gambu, Mark Saeys

Institutions: Ghent University, University of Cape Town

Language: English

Topic: Catalytic Processes in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: bronze

Funders: Agentschap Innoveren en Ondernemen, Fonds Wetenschappelijk Onderzoek

Awards: Design of Fe-based Catalysts Using Machine Learning Potentials to Recycle CO2 to Jet Fuel, Design of Fe-based Catalysts Using Machine Learning Potentials to Recycle CO2 to Jet Fuel, G86868909