scispace - formally typeset
Search or ask a question
Journal ArticleDOI

A refinement of the structure of V2O5

15 Nov 1986-Acta Crystallographica Section C-crystal Structure Communications (International Union of Crystallography)-Vol. 42, Iss: 11, pp 1467-1469
About: This article is published in Acta Crystallographica Section C-crystal Structure Communications.The article was published on 1986-11-15. It has received 392 citations till now. The article focuses on the topics: Inorganic compound & X-ray crystallography.
Citations
More filters
Journal ArticleDOI
TL;DR: Chitin is the second most important natural polymer in the world as mentioned in this paper, and the main sources of chitin are two marine crustaceans, shrimp and crabs, which are used for food, cosmetics, biomedical and pharmaceutical applications.

6,365 citations

Journal ArticleDOI
TL;DR: In this article, structural and electronic properties and energetic quantities related to the formation of oxygen defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen vacancies in particular, play a major role in a variety of technological applications.

1,078 citations


Cites background from "A refinement of the structure of V2..."

  • ...Bulk V2O5 has a layered structure and orthorhombic symmetry [214] (aexp = 11....

    [...]

Journal ArticleDOI
TL;DR: It is demonstrated that the computationally inexpensive DFT-D2 scheme yields reasonable predictions for the structure, bulk moduli, and cohesive energies of weakly bonded materials.
Abstract: The implementation of technique for full structural optimizations of complex periodic systems in the DFT-PAW package VASP, including the volume and shape of the unit cell and the internal coordinates of the atoms, together with a correction that allows an appropriate modeling of London dispersion forces, as given by the DFT-D2 approach of Grimme [Grimme, S. J. Comp. Chem. 2006, 27, 1787], is reported. Dispersion corrections are calculated not only for the forces acting on the atoms, but also for the stresses on the unit cell. This permits a simultaneous optimization of all degrees of freedom. Benchmark results on a series of prototype systems are presented and compared to results obtained by other methods and experimental data. It is demonstrated that the computationally inexpensive DFT-D2 scheme yields reasonable predictions for the structure, bulk moduli, and cohesive energies of weakly bonded materials.

865 citations

Journal ArticleDOI
TL;DR: A critical and rigorous analysis of the increasing volume of multivalent battery research, focusing on a wide range of intercalation cathode materials and the mechanisms ofMultivalent ion insertion and migration within those frameworks.
Abstract: The rapidly expanding field of nonaqueous multivalent intercalation batteries offers a promising way to overcome safety, cost, and energy density limitations of state-of-the-art Li-ion battery technology. We present a critical and rigorous analysis of the increasing volume of multivalent battery research, focusing on a wide range of intercalation cathode materials and the mechanisms of multivalent ion insertion and migration within those frameworks. The present analysis covers a wide variety of material chemistries, including chalcogenides, oxides, and polyanions, highlighting merits and challenges of each class of materials as multivalent cathodes. The review underscores the overlap of experiments and theory, ranging from charting the design metrics useful for developing the next generation of MV-cathodes to targeted in-depth studies rationalizing complex experimental results. On the basis of our critical review of the literature, we provide suggestions for future multivalent cathode studies, including a...

838 citations

Journal ArticleDOI
TL;DR: In this article, the authors present a detailed review of the state-of-the-art for electrochromics and its applications in smart windows and provide ample references to current literature of particular relevance.

801 citations