Structural, electronic properties of microscale (NH4)2V3O8 fabricated using a novel preparation method

• Published in: The Journal of physics and chemistry of solids 2017-02, Vol.101, p.58-64
• Main Authors: Zakharova, G.S., Enyashin, A.N., Podval’naya, N.V., Zhuravlev, N.A., Kuznetsov, M.V., Gorodetsky, R.S., Liu, Y., Zhu, Q.
• Format: Article
• Language: English
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2016.10.011

A new method has been developed for the synthesis of diammonium trivanadate (NH4)2V3O8. Single crystals of (NH4)2V3O8 were synthesized on a large scale by a soft base hydrolysis of NH4VO3 in NH4OH solution in the presence of VOSO4·3H2O. The effects of vanadium(V) concentration, pH value on the product morphology and phase composition were investigated. The formation mechanism of (NH4)2V3O8 was suggested. The samples were characterized using combination of techniques including X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, nuclear magnetic spectroscopy, nitrogen adsorption/desorption isotherms, and thermal analysis. Electronic structure, chemical bonding and adsorption properties of the bulk compound and (001) surface were analyzed by means of DFT calculations. •The (NH4)2V3O8 microplates have been successfully synthesized by a soft base hydrolysis method.•Influence of pH, vanadium concentration on the phase composition and product morphology is investigated.•A reaction mechanism for the formation of (NH4)2V3O8 is discussed.•The types of VOx polyhedra and surface hydroxyl groups in (NH4)2V3O8 are established by XPS and NMR methods.•Electronic structure of the bulk and single-layer (NH4)2V3O8 is investigated using DFT method.