Impact of surface vacancies on the dynamics of metal atoms on reducible oxides: an enhanced sampling study with machine-learned potentials for Pt 1 /TiO 2
Abstract
This work uses molecular dynamics and metadynamics driven by machine learned potentials to probe the evolution of platinum atoms on defect-containing rutile titania. Free energy surface characteristics are distinct from potential energy surfaces.
Fields of Study & Subjects
Machine Learning in Materials Science
Electrocatalysts for Energy Conversion
Catalysis and Oxidation Reactions
Publication details
- Journal / source
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 14
- Issue
- 20
- Pages
- 12362–12380
- Publication date
- 1 January 2026
- Language
- EN