Solvent effect on the electrocatalytic nitrogen reduction reaction: a deep potential molecular dynamics simulation with enhanced sampling for the case of the ruthenium single atom catalyst
Abstract
Deep potential molecular dynamics simulations with enhanced sampling were employed to investigate the solvent effect on the electrocatalytic NRR and obtained the energy barrier of the rate-determining step consistent with experiments.
Fields of Study & Subjects
Ammonia Synthesis and Nitrogen Reduction
Electrocatalysts for Energy Conversion
Machine Learning in Materials Science
Publication details
- Journal / source
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 14
- Issue
- 12
- Pages
- 7109–7120
- Publication date
- 1 January 2026
- Language
- EN