Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries
Abstract In this study, we utilized first-principles calculations to design a novel class of two-dimensional (2D) polycyclic materials composed of carbon and boron atoms, termed k-B2C3, which hold significant promise as high-capacity, fast-diffusing anode materials for Li/Na-ion batteries. We invest...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-05-01
|
| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-00754-4 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850190997020999680 |
|---|---|
| author | Xi Zhu Keyang Wu Beibei Ma Xiao Wang Detong Kong Yuan Wang |
| author_facet | Xi Zhu Keyang Wu Beibei Ma Xiao Wang Detong Kong Yuan Wang |
| author_sort | Xi Zhu |
| collection | DOAJ |
| description | Abstract In this study, we utilized first-principles calculations to design a novel class of two-dimensional (2D) polycyclic materials composed of carbon and boron atoms, termed k-B2C3, which hold significant promise as high-capacity, fast-diffusing anode materials for Li/Na-ion batteries. We investigated the thermodynamic stability, mechanical properties, electronic structure, and energy storage characteristics of k-B2C3. The results reveal that k-B2C3 exhibits a density of states at the Fermi level of 0.18 states/eV, a Young’s modulus of $$274.43\text{ GPa}\cdot \text{mm}$$ , and a Poisson’s ratio of 0.43, indicating excellent metallic conductivity and mechanical ductility, which are crucial for stability during charge/discharge cycles. Furthermore, the Li/Na diffusion barriers for k-B2C3 are 0.55 eV and 0.17 eV, respectively, which are vital for efficient charge/discharge processes. Most notably, k-B2C3 demonstrates a high theoretical storage capacity of 930 mAhg−1 for both Li and Na, coupled with low open-circuit voltages (1.30–0.54 V for Li and 1.17–0.34 V for Na). These findings suggest that 2D k-B2C3 is a promising candidate for use as an anode material in Li/Na-ion batteries and provides valuable insights for the development of advanced 2D electrode materials. |
| format | Article |
| id | doaj-art-eafc6fb3e22646f182218ce833f03a2f |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-eafc6fb3e22646f182218ce833f03a2f2025-08-20T02:15:02ZengNature PortfolioScientific Reports2045-23222025-05-0115111010.1038/s41598-025-00754-4Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteriesXi Zhu0Keyang Wu1Beibei Ma2Xiao Wang3Detong Kong4Yuan Wang5Chongqing Electromechanical Holdings (Group) Co., LtdSchool of Machinery and Communications, Southwest Forestry UniversityCNOOC Fujian Natural Gas Co., LtdCity College, Kunming University of Science and TechnologySchool of Machinery and Communications, Southwest Forestry UniversitySchool of Machinery and Communications, Southwest Forestry UniversityAbstract In this study, we utilized first-principles calculations to design a novel class of two-dimensional (2D) polycyclic materials composed of carbon and boron atoms, termed k-B2C3, which hold significant promise as high-capacity, fast-diffusing anode materials for Li/Na-ion batteries. We investigated the thermodynamic stability, mechanical properties, electronic structure, and energy storage characteristics of k-B2C3. The results reveal that k-B2C3 exhibits a density of states at the Fermi level of 0.18 states/eV, a Young’s modulus of $$274.43\text{ GPa}\cdot \text{mm}$$ , and a Poisson’s ratio of 0.43, indicating excellent metallic conductivity and mechanical ductility, which are crucial for stability during charge/discharge cycles. Furthermore, the Li/Na diffusion barriers for k-B2C3 are 0.55 eV and 0.17 eV, respectively, which are vital for efficient charge/discharge processes. Most notably, k-B2C3 demonstrates a high theoretical storage capacity of 930 mAhg−1 for both Li and Na, coupled with low open-circuit voltages (1.30–0.54 V for Li and 1.17–0.34 V for Na). These findings suggest that 2D k-B2C3 is a promising candidate for use as an anode material in Li/Na-ion batteries and provides valuable insights for the development of advanced 2D electrode materials.https://doi.org/10.1038/s41598-025-00754-4 |
| spellingShingle | Xi Zhu Keyang Wu Beibei Ma Xiao Wang Detong Kong Yuan Wang Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries Scientific Reports |
| title | Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries |
| title_full | Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries |
| title_fullStr | Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries |
| title_full_unstemmed | Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries |
| title_short | Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries |
| title_sort | novel two dimensional b2c3 monolayer as a high theoretical capacity anode material for li or na ion batteries |
| url | https://doi.org/10.1038/s41598-025-00754-4 |
| work_keys_str_mv | AT xizhu noveltwodimensionalb2c3monolayerasahightheoreticalcapacityanodematerialforliornaionbatteries AT keyangwu noveltwodimensionalb2c3monolayerasahightheoreticalcapacityanodematerialforliornaionbatteries AT beibeima noveltwodimensionalb2c3monolayerasahightheoreticalcapacityanodematerialforliornaionbatteries AT xiaowang noveltwodimensionalb2c3monolayerasahightheoreticalcapacityanodematerialforliornaionbatteries AT detongkong noveltwodimensionalb2c3monolayerasahightheoreticalcapacityanodematerialforliornaionbatteries AT yuanwang noveltwodimensionalb2c3monolayerasahightheoreticalcapacityanodematerialforliornaionbatteries |