The effect of S-functionalized and vacancies on V2C MXenes as anode materials for Na-ion and Li-ion batteries
The electrochemical properties of V2C and V2CT2 (T = O, S) MXenes with and without vacancy as anode materials for Na-ion and Li-ion batteries, have been studied using first-principles calculation. The present results indicate that the adsorption strength of Li-ion and Na-ion on V2CS2 are less than t...
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| Published in: | Current applied physics Vol. 20; no. 2; pp. 310 - 319 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
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Elsevier B.V
01.02.2020
한국물리학회 |
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| ISSN: | 1567-1739, 1878-1675 |
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| Abstract | The electrochemical properties of V2C and V2CT2 (T = O, S) MXenes with and without vacancy as anode materials for Na-ion and Li-ion batteries, have been studied using first-principles calculation. The present results indicate that the adsorption strength of Li-ion and Na-ion on V2CS2 are less than that of O-functionalized, together with a lower diffusion barrier. Simultaneously, V2CS2 monolayer exhibits lower open-circuit voltage (OCV) values of 0.72 and 0.49 V for Li- and Na-ion, respectively. Interestingly, the presence of atomic vanadium vacancy on V2CS2 monolayer exerts more prominent effects on enhancing adsorption strength than that of carbon vacancy for Li-ion and Na-ion, but with an exception for the diffusion of Li-ion and Na-ion on V2CS2 monolayer. The finding suggests that the V2CS2 monolayer is expected to be a potential candidate as anode material for Li-ion and Na-ion battery due to its lower open-circuit voltages and diffusion barriers.
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•The S-group decreased the adsorption ability of Li- and Na-ion on V2C than O-group.•The vacancy has no effects to Li- and Na-ion diffusion property on V2CS2 monolayer.•The S-group significantly reduces the high diffusion barrier of Na-ion.•The storage capacity of Li- and Na-ion reaches to 301.12 mAh/g for V2CS2 monolayer. |
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| AbstractList | The electrochemical properties of V2C and V2CT2 (T = O, S) MXenes with and without vacancy as anode materials for Na-ion and Li-ion batteries, have been studied using first-principles calculation. The present results indicate that the adsorption strength of Li-ion and Na-ion on V2CS2 are less than that of O-functionalized, together with a lower diffusion barrier. Simultaneously, V2CS2 monolayer exhibits lower open-circuit voltage (OCV) values of 0.72 and 0.49 V for Li- and Na-ion, respectively. Interestingly, the presence of atomic vanadium vacancy on V2CS2 monolayer exerts more prominent effects on enhancing adsorption strength than that of carbon vacancy for Li-ion and Na-ion, but with an exception for the diffusion of Li-ion and Na-ion on V2CS2 monolayer. The finding suggests that the V2CS2 monolayer is expected to be a potential candidate as anode material for Li-ion and Na-ion battery due to its lower open-circuit voltages and diffusion barriers. KCI Citation Count: 0 The electrochemical properties of V2C and V2CT2 (T = O, S) MXenes with and without vacancy as anode materials for Na-ion and Li-ion batteries, have been studied using first-principles calculation. The present results indicate that the adsorption strength of Li-ion and Na-ion on V2CS2 are less than that of O-functionalized, together with a lower diffusion barrier. Simultaneously, V2CS2 monolayer exhibits lower open-circuit voltage (OCV) values of 0.72 and 0.49 V for Li- and Na-ion, respectively. Interestingly, the presence of atomic vanadium vacancy on V2CS2 monolayer exerts more prominent effects on enhancing adsorption strength than that of carbon vacancy for Li-ion and Na-ion, but with an exception for the diffusion of Li-ion and Na-ion on V2CS2 monolayer. The finding suggests that the V2CS2 monolayer is expected to be a potential candidate as anode material for Li-ion and Na-ion battery due to its lower open-circuit voltages and diffusion barriers. [Display omitted] •The S-group decreased the adsorption ability of Li- and Na-ion on V2C than O-group.•The vacancy has no effects to Li- and Na-ion diffusion property on V2CS2 monolayer.•The S-group significantly reduces the high diffusion barrier of Na-ion.•The storage capacity of Li- and Na-ion reaches to 301.12 mAh/g for V2CS2 monolayer. |
| Author | Guo, Yong-Liang Li, Ya-Meng Jiao, Zhao-Yong |
| Author_xml | – sequence: 1 givenname: Ya-Meng surname: Li fullname: Li, Ya-Meng organization: School of Physics, Henan Normal University, Xinxiang, Henan, 453007, China – sequence: 2 givenname: Yong-Liang orcidid: 0000-0002-0477-9045 surname: Guo fullname: Guo, Yong-Liang organization: School of Science, Henan Institute of Technology, Xinxiang, Henan, 453003, China – sequence: 3 givenname: Zhao-Yong orcidid: 0000-0002-5971-5778 surname: Jiao fullname: Jiao, Zhao-Yong email: zhy_jiao@htu.cn organization: School of Physics, Henan Normal University, Xinxiang, Henan, 453007, China |
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| Keywords | Anode material First-principles calculation Lithium- and sodium-ion battery MXenes |
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| Title | The effect of S-functionalized and vacancies on V2C MXenes as anode materials for Na-ion and Li-ion batteries |
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