Boron-graphdiyne as an anode material for Li, Na, and K ion batteries with high capacities and low diffusion barriers
Inspired by the recent experimental synthesis of boron-graphdiyne [Wang et al., Angew. Chem. Int. Ed. 57(15), 3968–3973 (2018)], we have carried out systematic density functional studies on the adsorption and diffusion of alkali metal ions (Li, Na, and K) on boron-graphdiyne monolayer and bilayers,...
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| Published in | Journal of renewable and sustainable energy Vol. 11; no. 1 |
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| Language | English |
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American Institute of Physics
01.01.2019
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| Abstract | Inspired by the recent experimental synthesis of boron-graphdiyne [Wang et al., Angew. Chem. Int. Ed. 57(15), 3968–3973 (2018)], we have carried out systematic density functional studies on the adsorption and diffusion of alkali metal ions (Li, Na, and K) on boron-graphdiyne monolayer and bilayers, where multiple adsorption sites with strong adsorption energies are identified for all the studied alkali metal ions. Bader charge analysis indicates that significant charge transfer occurs upon absorption, leading to ionic bonding with the substrate and exhibiting a high storage capacity of 1294, 1617, and 1617 mAh g−1 for Li, Na, and K, respectively. Moreover, the migration energy barriers are found in the range of 0.36–0.47 eV for Li, 0.28–0.39 eV for Na, and 0.12–0.32 eV for K. These findings suggest that boron-graphdiyne based materials are promising for ion battery applications. |
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| AbstractList | Inspired by the recent experimental synthesis of boron-graphdiyne [Wang et al., Angew. Chem. Int. Ed. 57(15), 3968–3973 (2018)], we have carried out systematic density functional studies on the adsorption and diffusion of alkali metal ions (Li, Na, and K) on boron-graphdiyne monolayer and bilayers, where multiple adsorption sites with strong adsorption energies are identified for all the studied alkali metal ions. Bader charge analysis indicates that significant charge transfer occurs upon absorption, leading to ionic bonding with the substrate and exhibiting a high storage capacity of 1294, 1617, and 1617 mAh g−1 for Li, Na, and K, respectively. Moreover, the migration energy barriers are found in the range of 0.36–0.47 eV for Li, 0.28–0.39 eV for Na, and 0.12–0.32 eV for K. These findings suggest that boron-graphdiyne based materials are promising for ion battery applications. |
| Author | Wang, Shuo Liu, Junyi Sun, Qiang Xie, Huanhuan Muhammad, Imran |
| Author_xml | – sequence: 1 givenname: Imran surname: Muhammad fullname: Muhammad, Imran organization: Department of Materials Science and Engineering, College of Engineering, Peking University – sequence: 2 givenname: Shuo surname: Wang fullname: Wang, Shuo organization: Department of Materials Science and Engineering, College of Engineering, Peking University – sequence: 3 givenname: Junyi surname: Liu fullname: Liu, Junyi organization: Department of Materials Science and Engineering, College of Engineering, Peking University – sequence: 4 givenname: Huanhuan surname: Xie fullname: Xie, Huanhuan organization: Department of Materials Science and Engineering, College of Engineering, Peking University – sequence: 5 givenname: Qiang surname: Sun fullname: Sun, Qiang email: sunqiang@pku.edu.cn organization: 2Center for Applied Physics and Technology, Peking University, Beijing 100871, China |
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| Snippet | Inspired by the recent experimental synthesis of boron-graphdiyne [Wang et al., Angew. Chem. Int. Ed. 57(15), 3968–3973 (2018)], we have carried out systematic... |
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| SubjectTerms | Adsorption Alkali metals Anodes Batteries Bilayers Boron Charge transfer Diffusion barriers Electrode materials Lithium Metal ions Migration Sodium Storage capacity Substrates |
| Title | Boron-graphdiyne as an anode material for Li, Na, and K ion batteries with high capacities and low diffusion barriers |
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