Quantum chemical simulation of the interaction of atomic chlorine with quartz surface

  • E. M. Demianenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. I. Grigoruk Taras Shevchenko Kyiv National University
  • A. G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. I. Kanevsky Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • M. I. Terets Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. S. Sidorenko Taras Shevchenko Kyiv National University

Abstract

By the method of the density functional theory (B3LYP/6-31G(d,p)), the temperature dependence of the Gibbs free energy of the interaction of quartz with chlorine molecules in the ground and excited states, as well as with chlorine atoms was investigated. It is found that the rearaction of chlorine atoms in ground state with the surface of quartz to the temperature of 700 K is more probable in comparison with reactions involving chlorine in the molecular state. The investigation of elementary acts of the interaction of the chlorine atom with the quartz surface has been carried out. It has been found that the most thermodynamically probable is the substitution of the silanol group of the surface by a chlorine atom.

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Published
2017-10-08
How to Cite
Demianenko, E., Grigoruk, V., Grebenyuk, A., Kanevsky, V., Terets, M., & Sidorenko, V. (2017). Quantum chemical simulation of the interaction of atomic chlorine with quartz surface. Surface, (9(24), 36-43. https://doi.org/10.15407/Surface.2017.09.036
Section
Theory of surface chemical structure and reactivity.