◆ Journal of Materials Chemistry A2026-01-01· Molecular dynamics
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
Bowen Zhang, Pengchao Zhang, Xuefei Xu
原始摘要（英文原文）· Original 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.
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 — 科研速览 Science Skim