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

Key Points

• The aim is to explore how different solvents affect the electrocatalytic nitrogen reduction reaction using molecular dynamics simulations.
• Conducted deep potential molecular dynamics simulations
• Applied enhanced sampling techniques
• Investigated various solvent effects on the reaction
• Analyzed energy barriers of the rate-determining step
• Determined energy barriers consistent with experimental observations
• Identified specific solvent interactions that influence the reaction rate
• Provided insights into optimizing solvent choices for improved catalysis