First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO₂ and CH₄ Conversion on Pt/HfC.

ABSTRACT: The deposition of small transition metal (TM) clusters on transition metal carbides (TMC) gives rise to bifunctional catalysts with multiple active sites. This family of single-cluster catalysts (SCCs) offers exciting opportunities for enabling a wider range of chemical reactions owing to their strong metal-support interactions, which drastically modify the catalytic properties of the supported metal atoms. In this work, we use first-principles Kinetic Monte Carlo (KMC) simulations to investigate the conversion of CO₂ and CH₄ on Pt/HfC, which was identified as the most promising TM/TMC combination in a previous DFT-based high-throughput screening study. We analyze the interplay between the Pt clusters and the HfC support, evaluating the catalytic activity, selectivity

SUBMITTER: Prats H 

PROVIDER: S-EPMC11851442 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature