Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

Mekhrdod Subhoni, Kholmirzo Kholmurodov, Aleksandr Doroshkevich, Elmar Asgerov, Tomoyuki Yamamoto, Andrei Lyubchyk, Valer Almasan, Afag Madadzada

    Research output: Contribution to journalConference article

    2 Citations (Scopus)

    Abstract

    Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

    Original languageEnglish
    Article number012013
    JournalJournal of Physics: Conference Series
    Volume994
    Issue number1
    DOIs
    Publication statusPublished - 2018 Mar 28
    Event3rd International School and Workshop on Complex and Magnetic Soft Matter Systems: Structure and Physico - Mechanical Properties, CMSMS 2017 - Dubna, Moscow Region, Russian Federation
    Duration: 2017 Jun 282017 Jun 30

    Fingerprint

    density functional theory
    nanoparticles
    water
    electronics
    atmospheric moisture
    interactions
    energy
    energy conversion
    energy consumption
    electricity
    approximation
    plane waves
    formulations
    gradients
    adsorption
    molecules
    electrons

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

    Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped. / Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag.

    In: Journal of Physics: Conference Series, Vol. 994, No. 1, 012013, 28.03.2018.

    Research output: Contribution to journalConference article

    Subhoni, M, Kholmurodov, K, Doroshkevich, A, Asgerov, E, Yamamoto, T, Lyubchyk, A, Almasan, V & Madadzada, A 2018, 'Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped', Journal of Physics: Conference Series, vol. 994, no. 1, 012013. https://doi.org/10.1088/1742-6596/994/1/012013
    Subhoni, Mekhrdod ; Kholmurodov, Kholmirzo ; Doroshkevich, Aleksandr ; Asgerov, Elmar ; Yamamoto, Tomoyuki ; Lyubchyk, Andrei ; Almasan, Valer ; Madadzada, Afag. / Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped. In: Journal of Physics: Conference Series. 2018 ; Vol. 994, No. 1.
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    abstract = "Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol{\%} Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.",
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    AU - Asgerov, Elmar

    AU - Yamamoto, Tomoyuki

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