Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method
| Autor: | Masoumeh Molaei, S. Morteza Mousavi-Khoshdel, Mina Ghiasi |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
010304 chemical physics Diffusion barrier Band gap Organic Chemistry Binding energy Doping Analytical chemistry Electronic structure 010402 general chemistry 01 natural sciences Catalysis 0104 chemical sciences Computer Science Applications Inorganic Chemistry Adsorption Computational Theory and Mathematics 0103 physical sciences Density of states Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Journal of Molecular Modeling. 25 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-019-4109-1 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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