Nuclear quantum effects of metal surface-mediated C-H activation.

Authors

Rhys J Bunting, Sam Shepherd, Nikhil Rampal, Sneha Akhade, David M Wilkins, Tuan Anh Pham

Published in

Physical chemistry chemical physics : PCCP. Jul 14, 2025. Epub Jul 14, 2025.

Abstract

The nuclear quantum effects of surface-mediated C-H activation of surface CH₃ are considered for the pristine Pt(111) and Au(111) surfaces at 300 K. The kinetic barriers without nuclear quantum effects are calculated using both static density functional theory calculations and ab initio molecular dynamics. Static calculations are performed using the harmonic approximation while the free energy pathway is calculated using enhanced sampling molecular dynamics. Machine learning potentials are trained using generated datasets and validated against the ab initio molecular dynamics generated free energy pathways. The machine learning potentials are used to perform centroid molecular dynamics to consider the nuclear quantum effects of C-H activation. Nuclear quantum effects are found to have a very significant effect on the free energy pathway, with reduced importance at higher temperatures and in the CD₃ case.

PMID:
40658253
Bibliographic data and abstract were imported from PubMed on 14 Jul 2025.

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