Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries
The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms. Recent experimental synthesis of the biphenylene network (C6) motivated us to discover new BN-doped biphenylene networks (C4BN, C2B2N2, and B4N4) and their applications...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co., Ltd.
2025-02-01
|
| Series: | Nano Materials Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589965124000199 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849729859165618176 |
|---|---|
| author | Adewale Hammed Pasanaje Nirpendra Singh |
| author_facet | Adewale Hammed Pasanaje Nirpendra Singh |
| author_sort | Adewale Hammed Pasanaje |
| collection | DOAJ |
| description | The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms. Recent experimental synthesis of the biphenylene network (C6) motivated us to discover new BN-doped biphenylene networks (C4BN, C2B2N2, and B4N4) and their applications in Li(K)-ion batteries using an evolutionary algorithm and the first-principles calculations. The thermodynamic, thermal, and mechanical stability calculations and decomposition energy suggest the experimental synthesis of predicted biphenylene networks. Adding BN in the biphenylene networks shows a transition from metal to semimetal to semiconductor. The BN biphenylene network shows an HSE06 band gap of 3.06 eV, smaller than h-BN. The C4BN and C2B2N2 biphenylene networks offer Li(K) adsorption energy of −0.56 eV (−0.81 eV) and −0.14 eV (−0.28 eV), respectively, with a low diffusion barrier of 178 meV (58 meV) and 251 meV (79 meV), and a large diffusion constant of 8.50 × 10−5 cm2/s (8.78 × 10−3 cm2/s) and 5.33 × 10−6 cm2/s (4.12 × 10−3 cm2/s), respectively. The calculated Li(K) theoretical capacity of C4BN and C2B2N2 biphenylene networks is 940.21 mA h g−1 (899.01 mA h g−1) and 768.08 mA h g−1 (808.47 mA h g−1), with a low open circuit voltage of 0.34 V (0.23 V), and 0.17 V (0.13 V), resulting in very high energy density of 2576.18 mW h g−1 (2445.31 mW h g−1) and 2181.35 mW h g−1 (2263.72 mW h g−1), respectively. Only a slight volume change of 1.6% confirms the robustness of BN-doped carbon-based biphenylene networks. Our findings present novel 2D BN-doped biphenylene networks and a pathway toward their applications in metal-ion batteries. |
| format | Article |
| id | doaj-art-2c71bd562cb74a59a8fc8ba18c4e0694 |
| institution | DOAJ |
| issn | 2589-9651 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Nano Materials Science |
| spelling | doaj-art-2c71bd562cb74a59a8fc8ba18c4e06942025-08-20T03:09:03ZengKeAi Communications Co., Ltd.Nano Materials Science2589-96512025-02-0171838910.1016/j.nanoms.2024.02.008Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteriesAdewale Hammed Pasanaje0Nirpendra Singh1Department of Physics, Khalifa University of Science and Technology, 127788, Abu Dhabi, United Arab EmiratesCorresponding author.; Department of Physics, Khalifa University of Science and Technology, 127788, Abu Dhabi, United Arab EmiratesThe discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms. Recent experimental synthesis of the biphenylene network (C6) motivated us to discover new BN-doped biphenylene networks (C4BN, C2B2N2, and B4N4) and their applications in Li(K)-ion batteries using an evolutionary algorithm and the first-principles calculations. The thermodynamic, thermal, and mechanical stability calculations and decomposition energy suggest the experimental synthesis of predicted biphenylene networks. Adding BN in the biphenylene networks shows a transition from metal to semimetal to semiconductor. The BN biphenylene network shows an HSE06 band gap of 3.06 eV, smaller than h-BN. The C4BN and C2B2N2 biphenylene networks offer Li(K) adsorption energy of −0.56 eV (−0.81 eV) and −0.14 eV (−0.28 eV), respectively, with a low diffusion barrier of 178 meV (58 meV) and 251 meV (79 meV), and a large diffusion constant of 8.50 × 10−5 cm2/s (8.78 × 10−3 cm2/s) and 5.33 × 10−6 cm2/s (4.12 × 10−3 cm2/s), respectively. The calculated Li(K) theoretical capacity of C4BN and C2B2N2 biphenylene networks is 940.21 mA h g−1 (899.01 mA h g−1) and 768.08 mA h g−1 (808.47 mA h g−1), with a low open circuit voltage of 0.34 V (0.23 V), and 0.17 V (0.13 V), resulting in very high energy density of 2576.18 mW h g−1 (2445.31 mW h g−1) and 2181.35 mW h g−1 (2263.72 mW h g−1), respectively. Only a slight volume change of 1.6% confirms the robustness of BN-doped carbon-based biphenylene networks. Our findings present novel 2D BN-doped biphenylene networks and a pathway toward their applications in metal-ion batteries.http://www.sciencedirect.com/science/article/pii/S2589965124000199Biphenylene networksIons transportCarbon-based 2D materialsAnode materialsMetal-ion batteries |
| spellingShingle | Adewale Hammed Pasanaje Nirpendra Singh Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries Nano Materials Science Biphenylene networks Ions transport Carbon-based 2D materials Anode materials Metal-ion batteries |
| title | Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries |
| title_full | Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries |
| title_fullStr | Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries |
| title_full_unstemmed | Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries |
| title_short | Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries |
| title_sort | evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium ion batteries |
| topic | Biphenylene networks Ions transport Carbon-based 2D materials Anode materials Metal-ion batteries |
| url | http://www.sciencedirect.com/science/article/pii/S2589965124000199 |
| work_keys_str_mv | AT adewalehammedpasanaje evolutionarypredictionofnovelbiphenylenenetworksasananodematerialforlithiumandpotassiumionbatteries AT nirpendrasingh evolutionarypredictionofnovelbiphenylenenetworksasananodematerialforlithiumandpotassiumionbatteries |