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Electronic Properties and Mechanical Stability of Multi-Ion-Co-Intercalated Bilayered V<sub>2</sub>O<sub>5</sub>
oleh: Chunhui Ma, Bo Zhou
Format: | Article |
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Diterbitkan: | MDPI AG 2024-07-01 |
Deskripsi
Incorporating metal cations into V<sub>2</sub>O<sub>5</sub> has been proven to be an effective method for solving the poor long-term cycling performance of vanadium-based oxides as electrodes for mono- or multivalent aqueous rechargeable batteries. This is due to the existence of a bilayer structure with a large interlayer space in the V<sub>2</sub>O<sub>5</sub> electrode and to the fact that the intercalated ions act as pillars to support the layered structure and facilitate the diffusion of charged carriers. However, a fundamental understanding of the mechanical stability of multi-ion-co-intercalated bilayered V<sub>2</sub>O<sub>5</sub> is still lacking. In this paper, a variety of pillared vanadium pentoxides with two types of co-intercalated ions were studied. The root-mean-square deviation of the V-O bonds and the elastic constants calculated by density functional theory were used as references to evaluate the stability of the intercalated compounds. The d-band center and electronic band structures are also discussed. Our theoretical results show that the structural characteristics and stability of the system are quite strongly influenced by the intercalating strategy.