Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries
K-ion batteries (KIBs) are of potential importance in the future energy industries. Recent efforts were committed to increasing the energy storage density in KIBs. Here, we search for anode materials with high energy density that are compatible with KIBs, by a combination of the swarm-intelligence s...
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-08-01
|
| Series: | PRX Energy |
| Online Access: | http://doi.org/10.1103/PRXEnergy.2.033012 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850262124013551616 |
|---|---|
| author | Feilong Wang Meiling Xu Shuyi Lin Jian Hao Yanchao Wang Hong Jian Zhao Yinwei Li |
| author_facet | Feilong Wang Meiling Xu Shuyi Lin Jian Hao Yanchao Wang Hong Jian Zhao Yinwei Li |
| author_sort | Feilong Wang |
| collection | DOAJ |
| description | K-ion batteries (KIBs) are of potential importance in the future energy industries. Recent efforts were committed to increasing the energy storage density in KIBs. Here, we search for anode materials with high energy density that are compatible with KIBs, by a combination of the swarm-intelligence structure search method and first-principles calculations. We predict the Be_{2}C_{5} monolayer to be a kind of material that showcases ultrahigh energy density (∼5455 mWh/g, referenced to the standard hydrogen electrode potential), thanks to an exceptional specific capacity of 2060 mAh/g and low average open-circuit voltage of 0.28 V. This energy density value is much larger than that of most currently known 2D KIB-based anode materials. Furthermore, the Be_{2}C_{5} anode presents other intriguing behavior, such as (i) the fast diffusion of K ions, as suggested by an ultralow barrier energy of about 0.074 eV; (ii) excellent mechanical strength, with a Young’s modulus of about 243 N/m; (iii) robust compatibility with electrolytes; (iv) small-scale volume expansion of 0.68% during the process of potassiation; and (v) a unique “self-doping” effect, which is beneficial for high electronic conductivity. |
| format | Article |
| id | doaj-art-3c10bb3df68b4e5ab41bbc3543fefcae |
| institution | OA Journals |
| issn | 2768-5608 |
| language | English |
| publishDate | 2023-08-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | PRX Energy |
| spelling | doaj-art-3c10bb3df68b4e5ab41bbc3543fefcae2025-08-20T01:55:15ZengAmerican Physical SocietyPRX Energy2768-56082023-08-012303301210.1103/PRXEnergy.2.033012Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion BatteriesFeilong WangMeiling XuShuyi LinJian HaoYanchao WangHong Jian ZhaoYinwei LiK-ion batteries (KIBs) are of potential importance in the future energy industries. Recent efforts were committed to increasing the energy storage density in KIBs. Here, we search for anode materials with high energy density that are compatible with KIBs, by a combination of the swarm-intelligence structure search method and first-principles calculations. We predict the Be_{2}C_{5} monolayer to be a kind of material that showcases ultrahigh energy density (∼5455 mWh/g, referenced to the standard hydrogen electrode potential), thanks to an exceptional specific capacity of 2060 mAh/g and low average open-circuit voltage of 0.28 V. This energy density value is much larger than that of most currently known 2D KIB-based anode materials. Furthermore, the Be_{2}C_{5} anode presents other intriguing behavior, such as (i) the fast diffusion of K ions, as suggested by an ultralow barrier energy of about 0.074 eV; (ii) excellent mechanical strength, with a Young’s modulus of about 243 N/m; (iii) robust compatibility with electrolytes; (iv) small-scale volume expansion of 0.68% during the process of potassiation; and (v) a unique “self-doping” effect, which is beneficial for high electronic conductivity.http://doi.org/10.1103/PRXEnergy.2.033012 |
| spellingShingle | Feilong Wang Meiling Xu Shuyi Lin Jian Hao Yanchao Wang Hong Jian Zhao Yinwei Li Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries PRX Energy |
| title | Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries |
| title_full | Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries |
| title_fullStr | Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries |
| title_full_unstemmed | Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries |
| title_short | Be_{2}C_{5} Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries |
| title_sort | be 2 c 5 monolayer with quasiplanar pentacoordinate carbon atoms and ultrahigh energy density as a dirac anode for potassium ion batteries |
| url | http://doi.org/10.1103/PRXEnergy.2.033012 |
| work_keys_str_mv | AT feilongwang be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries AT meilingxu be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries AT shuyilin be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries AT jianhao be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries AT yanchaowang be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries AT hongjianzhao be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries AT yinweili be2c5monolayerwithquasiplanarpentacoordinatecarbonatomsandultrahighenergydensityasadiracanodeforpotassiumionbatteries |