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Unraveling the Magnesium-Ion Intercalation Mechanism in Vanadium Pentoxide in a Wet Organic Electrolyte by Structural Determination
- Unraveling the Magnesium-Ion Intercalation Mechanism in Vanadium Pentoxide in a Wet Organic Electrolyte by Structural Determination
- Lim, Sung-Chul; Lee, Jinhee; Kwak, Hunho H.; Heo, Jongwook W.; Chae, Munseok S.; Ahn, Docheon; Jang, Yun Hee; Lee, Hochun; Hong, Seung-Tae
- DGIST Authors
- Jang, Yun Hee; Lee, Hochun; Hong, Seung-Tae
- Issue Date
- Inorganic Chemistry, 56(14), 7668-7678
- Article Type
- Aprotic Electrolytes; Bond Valence Parameters; Cathode Active Material; Crystal Structure Database; Electrochemical Insertion; Energy; Lithium; Mg Batteries; Oxides; V2O5
- Magnesium batteries have received attention as a type of post-lithium-ion battery because of their potential advantages in cost and capacity. Among the host candidates for magnesium batteries, orthorhombic α-V2O5 is one of the most studied materials, and it shows a reversible magnesium intercalation with a high capacity especially in a wet organic electrolyte. Studies by several groups during the last two decades have demonstrated that water plays some important roles in getting higher capacity. Very recently, proton intercalation was evidenced mainly using nuclear resonance spectroscopy. Nonetheless, the chemical species inserted into the host structure during the reduction reaction are still unclear (i.e., Mg(H2O)n 2+, Mg(solvent, H2O)n 2+, H+, H3O+, H2O, or any combination of these). To characterize the intercalated phase, the crystal structure of the magnesium-inserted phase of α-V2O5, electrochemically reduced in 0.5 M Mg(ClO4)2 + 2.0 M H2O in acetonitrile, was solved for the first time by the ab initio method using powder synchrotron X-ray diffraction data. The structure was tripled along the b-axis from that of the pristine V2O5 structure. No appreciable densities of elements were observed other than vanadium and oxygen atoms in the electron density maps, suggesting that the inserted species have very low occupancies in the three large cavity sites of the structure. Examination of the interatomic distances around the cavity sites suggested that H2O, H3O+, or solvated magnesium ions are too big for the cavities, leading us to confirm that the intercalated species are single Mg2+ ions or protons. The general formula of magnesium-inserted V2O5 is Mg0.17HxV2O5, (0.66 ≤ x ≤ 1.16). Finally, density functional theory calculations were carried out to locate the most plausible atomic sites of the magnesium and protons, enabling us to complete the structure modeling. This work provides an explicit answer to the question about Mg intercalation into α-V2O5. © 2017 American Chemical Society.
- American Chemical Society
- Related Researcher
Electrochemistry Laboratory for Sustainable Energy(ELSE)
Lithium-ion batteries; Novel Materials for rechargeable batteries; Novel energy conversion;storage systems; Electrochemistry; 리튬이차전지; 이차전지용 신규 전극 및 전해액; 신규 에너지변환 및 저장 시스템; 전기화학
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- Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles
Department of Energy Science and EngineeringElectrochemistry Laboratory for Sustainable Energy(ELSE)1. Journal Articles
Department of Energy Science and EngineeringDiscovery Lab(Batteries & Materials Discovery Laboratory)1. Journal Articles
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