Molecular Dynamics Simulation of Amorphous Vanadium Pentoxide

Abstract

A molecular dynamics (MD) simulation has been carried out to explore the microstructure and diffusion pathway in amorphous vanadium pentoxide (V2O5) materials at room temperature and ambient pressure. We showed that the simulated model is a mix of basic units VO5 and VO6 connected to each other via 2 or 3 bridging oxygens. In the simulated model, there exist regions without atoms (cavity) in the form of clusters or channels. We found that 87% large pores, larger than or equal to oxygen atoms, overlap to form the largest tube. Keywords: Vanadium pentoxide, amorphous, pore.