Curvature-Dependent Water Dynamics on Fe–N4 Doped Curved Graphene
Suryakanta Nath
Department of Chemistry, University of Tennessee
Course: MSE 614 — Instructor: Prof. David Keffer
Carbon-based two-dimensional materials such as graphene have been found to possess intrinsically curved and rippled surfaces rather than perfectly flat planes. The influence of this nanoscale curvature on fundamental properties — including reactivity, spatial charge distribution, adsorption behavior, and electrochemical performance — remains largely unexplored. This work investigates the effect of curvature on adsorption by examining water molecules as a representative adsorbate on curved graphene surfaces doped with Fe–N4 single-atom catalyst sites. Two systems were constructed from DFT-relaxed curved graphene supercells (284 atoms: 264 C, 16 N, 4 Fe), each solvated with 221 water molecules. In the mountain system, the four Fe–N4 active sites are located at concave regions, while in the valley system they are positioned at convex regions. Classical molecular dynamics simulations were performed using LAMMPS to understand the dynamics of water around these curvature-differentiated active sites.
Interactive Structures
Controls: Left-click + drag = rotate | Shift + click + drag = translate | Right-click = menu (animation controls, etc.)
Trajectory 1: Mountain System (Fe–N4 at Concave Sites)
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Trajectory 2: Valley System (Fe–N4 at Convex Sites)
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Color Legend:
| ● | Carbon (C) — Black |
| ● | Oxygen (O) — Reddish |
| ● | Hydrogen (H) — Light Gray |
| ● | Nitrogen (N) — Blue |
| ● | Iron (Fe) — Gold |
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posted: May 2026.
updated: May 2026.