An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation Reference: Scanlon, D.
O., Walsh, A., Morgan, B. J. and Watson, G. W., 2008. . Journal of Physical Chemistry C, 112 (26), pp. 9903 9911. Related documents: This repository does not currently have the full text of this item. Related URLs: Abstract Two methods of reduction of V2O5 have been investigated: oxygen vacancy formation and lithium intercalation. The electronic structure, geometry, and energetics of these reduced systems are examined. oakley offers Oxygen vacancies in bulk V2O5 have been investigated by using gradient corrected density functional oakley sunglasses factory outlet theory (GGA) and density functional theory corrected for on site Coulomb interactions in strongly correlated systems (GGA+U). The GGA calculation predicts a delocalized defect electronic state. This disagrees with experimental evidence, which indicates that oxygen vacancies produce a oakley vault locations localized reduced vanadium state in the band oakley sunglasses google shop gap. The DFT+U results for U = 4.
0 eV are consistent with available UPS and XPS data, indicating strong localization on the vanadium atoms nearest the vacancy, and showing reduced V(IV) species. Intercalation of Li in V2O5, which has important potential applications in energy storage devices, is also reported at the GGA+U level, using the value of U obtained from the oxygen deficient calculation, and localized reduction is demonstrated. These results are again in agreement with available UPS data and crystallographic data, indicating good transferability of this value of U among the systems of interest.
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