Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries
Density functional theory calculations were employed to investigate the adsorption properties of Li and Na on the thermodynamically stable two-dimensional (2D) tetragonal vanadium carbide 3 × 3 V2C2 slab. The optimized structures of Lix@2D-V2C2 (x = 1–36) and Nax@2D-V2C2 (x = 1–32) were identified....
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2025-05-01
|
| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0266541 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849692926862426112 |
|---|---|
| author | Bo Xue Sylvain Pitié Haowen Xing Qingfeng Zeng Shuyin Yu Gilles Frapper Kehe Su |
| author_facet | Bo Xue Sylvain Pitié Haowen Xing Qingfeng Zeng Shuyin Yu Gilles Frapper Kehe Su |
| author_sort | Bo Xue |
| collection | DOAJ |
| description | Density functional theory calculations were employed to investigate the adsorption properties of Li and Na on the thermodynamically stable two-dimensional (2D) tetragonal vanadium carbide 3 × 3 V2C2 slab. The optimized structures of Lix@2D-V2C2 (x = 1–36) and Nax@2D-V2C2 (x = 1–32) were identified. The thermal stability of Li/Na-loaded 2D V2C2 systems at 600 K was demonstrated through first-principles molecular dynamics simulations, while their dynamical stabilities were analyzed by examining their phonon dispersion curves. The functionalized systems were found to exhibit metallic behavior with a density of states distribution. The results indicate that the metal atoms exhibit low diffusion barriers of 0.022 eV for Li and a negligible value for Na, which suggests rapid charge/discharge processes. The theoretical capacities are 851 mA h g−1 for Li and 757 mA h g−1 for Na when adsorbing two layers of adatoms. The average open circuit voltages were found to be relatively low, at 0.40–0.62 V for Li and 0.19–0.42 V for Na. Moreover, the 2D V2C2 host can maintain structural integrity during lithiation and sodiation processes at 300 and 600 K. These features indicate that the predicted 2D V2C2 compound is a promising candidate for use as an anode material in lithium- or sodium-ion batteries. In addition, F-functionalized V2C2, 2D V2C2F2, can be a cathode material for Li- and Na-ion batteries with higher Li/Na diffusion barriers and smaller energy capacities compared to clean 2D V2C2. |
| format | Article |
| id | doaj-art-308f69282ea04201b491be86d3719c38 |
| institution | DOAJ |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-308f69282ea04201b491be86d3719c382025-08-20T03:20:34ZengAIP Publishing LLCAIP Advances2158-32262025-05-01155055215055215-1010.1063/5.0266541Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteriesBo Xue0Sylvain Pitié1Haowen Xing2Qingfeng Zeng3Shuyin Yu4Gilles Frapper5Kehe Su6School of Physical Science and Technology, Northwestern Polytechnical University, Xi’an, Shaanxi 710129, ChinaApplied Quantum Chemistry Group, E4, IC2MP, UMR 7285 Poitiers University-CNRS, 4 Rue Michel Brunet TSA, P.O. Box 51106, 86073 Poitiers Cedex 9, FranceSchool of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710129, ChinaMSEA International Institute for Materials Genome, Langfang, Hebei 065500, ChinaMSEA International Institute for Materials Genome, Langfang, Hebei 065500, ChinaApplied Quantum Chemistry Group, E4, IC2MP, UMR 7285 Poitiers University-CNRS, 4 Rue Michel Brunet TSA, P.O. Box 51106, 86073 Poitiers Cedex 9, FranceSchool of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710129, ChinaDensity functional theory calculations were employed to investigate the adsorption properties of Li and Na on the thermodynamically stable two-dimensional (2D) tetragonal vanadium carbide 3 × 3 V2C2 slab. The optimized structures of Lix@2D-V2C2 (x = 1–36) and Nax@2D-V2C2 (x = 1–32) were identified. The thermal stability of Li/Na-loaded 2D V2C2 systems at 600 K was demonstrated through first-principles molecular dynamics simulations, while their dynamical stabilities were analyzed by examining their phonon dispersion curves. The functionalized systems were found to exhibit metallic behavior with a density of states distribution. The results indicate that the metal atoms exhibit low diffusion barriers of 0.022 eV for Li and a negligible value for Na, which suggests rapid charge/discharge processes. The theoretical capacities are 851 mA h g−1 for Li and 757 mA h g−1 for Na when adsorbing two layers of adatoms. The average open circuit voltages were found to be relatively low, at 0.40–0.62 V for Li and 0.19–0.42 V for Na. Moreover, the 2D V2C2 host can maintain structural integrity during lithiation and sodiation processes at 300 and 600 K. These features indicate that the predicted 2D V2C2 compound is a promising candidate for use as an anode material in lithium- or sodium-ion batteries. In addition, F-functionalized V2C2, 2D V2C2F2, can be a cathode material for Li- and Na-ion batteries with higher Li/Na diffusion barriers and smaller energy capacities compared to clean 2D V2C2.http://dx.doi.org/10.1063/5.0266541 |
| spellingShingle | Bo Xue Sylvain Pitié Haowen Xing Qingfeng Zeng Shuyin Yu Gilles Frapper Kehe Su Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries AIP Advances |
| title | Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries |
| title_full | Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries |
| title_fullStr | Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries |
| title_full_unstemmed | Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries |
| title_short | Theoretical investigation of the two-dimensional V2C2/V2C2F2 as prospective host materials for Li- and Na-ion batteries |
| title_sort | theoretical investigation of the two dimensional v2c2 v2c2f2 as prospective host materials for li and na ion batteries |
| url | http://dx.doi.org/10.1063/5.0266541 |
| work_keys_str_mv | AT boxue theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries AT sylvainpitie theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries AT haowenxing theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries AT qingfengzeng theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries AT shuyinyu theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries AT gillesfrapper theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries AT kehesu theoreticalinvestigationofthetwodimensionalv2c2v2c2f2asprospectivehostmaterialsforliandnaionbatteries |