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Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method.
- Source :
-
Journal of Molecular Modeling . Aug2019, Vol. 25 Issue 8, pN.PAG-N.PAG. 1p. - Publication Year :
- 2019
-
Abstract
- The suitability of P-doped g-C3N4 for sodium storage was assessed using density functional theory. The electronic structure of P-doped g-C3N4 was calculated and the results indicate that the presence of the P atom causes the band gap of g-C3N4 to narrow. Na adsorption on a P-g-C3N4 sheet was investigated. Projected density of states (PDOS) analysis revealed that pyridinic nitrogen atoms in g-C3N4 play the main role in Na adsorption. High binding energies were calculated for Na storage on g-C3N4, leading to a high voltage range (1–3 V) and a high Na diffusion barrier (2.3 eV). Doping the substrate with more P atoms resulted in lower voltages (below 2.2 V), easier Na diffusion (with a barrier of 1.2 eV), and therefore a material that was better suited than g-C3N4 for use in anodes. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 25
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 138127005
- Full Text :
- https://doi.org/10.1007/s00894-019-4109-1