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First-Principles Study of the Interaction of H2O2 with the SnO2 (110) Surface

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Journal of Contemporary Physics (Armenian Academy of Sciences) Aims and scope

Abstract

The interaction of H2O2 with the stoichiometric surface of (110) SnO2 was studied by first principle methods. Relaxed geometries, adsorption energies, and charge transfer between the molecule and the surface were calculated for several starting configurations of the H2O2 molecule and the SnO2 surface. The most probable adsorption sites and their optimized geometries are presented.

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ACKNOWLEDGMENTS

The authors are also grateful to the Institute of Informatics and Automation Problems of the NAS of RA (http://cloud.asnet.am/), the EaPEC2019 project and the ‘Jülich supercomputing center’ for the computer resources provided for the calculations.

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Authors and Affiliations

  1. Yerevan State University, Yerevan, Armenia

    M. A. Aghamalyan, A. A. Hunanyan, V. M. Aroutiounian, M. S. Aleksanyan, A. G. Sayunts & H. A. Zakaryan

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  1. M. A. Aghamalyan
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  2. A. A. Hunanyan
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  3. V. M. Aroutiounian
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  4. M. S. Aleksanyan
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  5. A. G. Sayunts
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  6. H. A. Zakaryan
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Corresponding author

Correspondence to M. A. Aghamalyan.

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FUNDING

This work was carried out within the framework of the 19YR-2K002 (Young Scientists 2019-2021) program of thematic financing of the Scientific Committee of the Ministry of Education, Science, Culture and Sports of the Republic of Armenia.

CONFLICT OF INTEREST

The authors declare no conflict of interest.

Additional information

Translated by V. Aroutiounian

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Aghamalyan, M.A., Hunanyan, A.A., Aroutiounian, V.M. et al. First-Principles Study of the Interaction of H2O2 with the SnO2 (110) Surface. J. Contemp. Phys. 55, 235–239 (2020). https://doi.org/10.3103/S1068337220030020

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  • DOI: https://doi.org/10.3103/S1068337220030020

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