Quantum Chemical Simulation of Polycondensation Processes of Vanadium Oxide Structures on Silica Surface

E. O. Drozdov^a^,*, D. V. Buzina^a, A. A. Malkov^a, and A. A. Malygin^a

^aSt. Petersburg State Institute of Technology (Technical University), St. Petersburg, 190013 Russia

email: *xdeox88@gmail.com

Received 7 October, 2022

Abstract— For the V–O–V bonds between closely spaced vanadium hydroxide groups, synthesized by the molecular layering during sequential treatment of the silica surface with VOCl₃ and H₂O vapors, a scheme of binding based on experimental data was proposed, and patterns of formation were predicted by quantum chemistry methods.

Keywords: molecular layering, silica, quantum chemical simulation, vanadium hydroxyl structures

DOI: 10.1134/S1070363222120398