Sodium Intercalation in Nitrogen-Doped Graphene-Based Anode: A First-Principles Study
Density functional theory (DFT) and Monte Carlo (MC) simulations were performed to study the adsorption and distribution of Na ions on nitrogen-doped graphenes (NGs). DFT simulations revealed that both pyridinic and pyrrolic NGs enhanced Na adsorption even at higher Na concentrations by introducing...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-06-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/13/7/1011 |