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

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.