Molecular dynamics study at N2/H2O-rGO interfaces for nitrogen reduction reaction

The results show 5OH2–O-GP exhibits the maximum interaction energy with 125N2/75H2O in the model system

Jianping Zeng; Han Chen; Chen Zhou; Hongyu Liu; Song Chen

2021

Scholarcy highlights

  • The interaction at reduced graphene oxide-N2/H2O solid-gas/liquid interfaces can be simulated with molecular dynamics
  • Concentration profile shows that the number density of H2O molecules is obviously higher than that of N2 molecules
  • We propose to explore this problem by constructing a hierarchical model for rGO-N2/H2O interface interaction and conducting molecular dynamics simulation at ambient conditions
  • We find a way to tune the function groups to maximize the adsorption of N2 and H2O molecules at the same time
  • While in the remote region, N2 molecules tend to form non-bonding interactions with pure C atoms without oxygen-containing groups of rGO. These results will provide theoretical guidance for NRR based on rGO and rGO based materials
  • These results will provide theoretical guidance for NRR based on reduced graphene oxide and rGO based materials

Need more features? Save interactive summary cards to your Scholarcy Library.