Nb‐based MXenes for Li‐ion battery applications |
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| Authors: | Jiajie Zhu Alexander Chroneos Udo Schwingenschlögl |
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| Institution: | 1. PSE Division, 23955‐6900, Kingdom of Saudi Arabia;2. Department of Materials, SW7, United Kingdom;3. Faculty of Engineering and Computing, Coventry University, Coventry CV1 5FB, United Kingdom |
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| Abstract: | Li‐ion batteries depend critically on the stability and capacity of the electrodes. In this respect the recently synthesized two‐dimensional MXenes are promising materials, as they combine an excellent Li‐ion capacity with very high charging rates. We employ density functional theory to investigate the impact of Li adsorption on the structural and electronic properties of monolayer Nb2C and Nb2CX2. The Li ions are predicted to migrate easily on the pristine MXene due to a diffusion barrier of only 36 meV, whereas larger diffusion barriers are obtained for the functionalized MXenes. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) |
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| Keywords: | Nb2C MXene niobium Li‐ion batteries electrodes first principles two‐dimensional materials |
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