7 research outputs found
Synthesis and Crystal Structure of the Mixed Metal Coordination Framework [Co2(H2O)2(pyrazine)V4O12](H2O)2
No full textPreparation and Characterization of Bis(μ-1,2-diaminoethane)cobalt(II) Hexavanadate: A Layered Polyoxovanadate Pillared by a Cobalt Coordination Complex
No full textPreparation and the diffusion kinetic investigation of Zn3(OH)2V2O7·2H2O nanosheets anode for high performance lithium-ion battery
No full textStructural Insight into Transition Metal Oxide containing glasses by Molecular Dynamic Simulations
No full textIn the last years, glass research focused particular attention on transition metal oxide containing systems for semi-conductive applications, for instance glasses for solid-state devices and secondary batteries. In glass matrices, transition metal ions show multiple oxidation states that lead to peculiar structures and to highly complex systems, which produce interesting optical, electrical and magnetic properties. Computational methods have been largely employed as complementary tool to experimental techniques, in order to improve the knowledge on the materials and their performances. In this work, Molecular Dynamic (MD) simulations have been performed on a series of alkali vanado-phosphate glasses in order to gain deep comprehension of the glass structure. The short and medium range order of the V4+ and the V5+ sites in terms of coordination, pair distribution function, V\u2013O\u2013V linkages, bridging and non-bridging oxygen distributions were calculated and discussed. Finally, the comparison between MD and experimental results shows a very good agreement allowing the validation of the computational models and highlights the correlations between the structure and the conduction mechanism in these glasses. This allows enriching the know-how on these glass systems that result still ambiguous until now
