Condensation mehanisms of monomeric tin hydroxide molecules and formation of polymorphic stannic acids: a quantum chemical study

Computer simulation in the chemical technology and engineering
4th International Scientific Conference «Chemical Technology and Engineering»: Proceedings – June 26–29th, 2023, Lviv, Ukraine – Lviv: Lviv Polytechnic National University, 2023, pp. 47–49

DOI: https://doi.org/10.23939/cte2023.047

Authors

First and Last Name Academic degree E-mail Affiliation
Oksana Filonenko Ph.D. filonenko.oksanka [at] gmail.com Chuiko Institute of Surface Chemistry of National Academy of Science of Ukraine
Kyiv, Ukraine
Anatoly Grebenyuk Ph.D. grebenyuk_ag [at] ukr.net Chuiko Institute of Surface Chemistry of National Academy of Science of Ukraine
Kyiv, Ukraine
Viktor Lobanov Sc.D. natbu [at] ukr.net Chuiko Institute of Surface Chemistry of National Academy of Science of Ukraine
Kyiv, Ukraine

I and my co-authors (if any) authorize the use of the Paper in accordance with the Creative Commons CC BY license

First published on this website: 31.03.2023 - 11:07
Abstract

The Hartree-Fock method (valence-only basis set SBKJC, expanded by with polarization d and p functions (sbkjc(d,p))) was used to analyze possible formation mechanisms of hydrated tin dioxide nanoparticles, which are polymeric forms of stannic acids. It has been shown that the interaction of two Sn(OH)4 molecules leads to the formation of distannate bridges (Sn–O(H)–Sn), characteristic of bulk samples of tin dioxide.

Keywords
stannic acidformation mechanismquantum chemical study
References

[1]     Das S., Jayaraman V. (2014). SnO2 : A comprehensive review on structures and gas sensors. Progress in Materials Science. 66, 112–255. DOI: 10.1016/j.pmatsci.2014.06.003.

[2]     Lua W., Schmidt H. (2008). Synthesis of Tin oxide hydrate (SnO2·xH2O) gel and its effects on the hydrothermal preparation of BaSnO3 powders. Advanced Powder Technology. 19, 1–12. DOI:10.1163/156855208X291666.

[3]     Bandura A.V., Sofo J.O., Kubicki J.D. (2006). Derivation of force field parameters for SnO2–H2O surface systems from plane-wave density functional theory calculations. J. Phys. Chem. B. 110, 8386–8397. DOI: 10.1021/jp0523423.

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