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Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50005702" target="_blank" >RIV/62690094:18450/17:50005702 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1007/s11144-016-1103-9" target="_blank" >http://dx.doi.org/10.1007/s11144-016-1103-9</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1007/s11144-016-1103-9" target="_blank" >10.1007/s11144-016-1103-9</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation

  • Original language description

    In the present work, a detailed theoretical investigation using B3LYP, CCSD(T) and ZORA-B3LYP calculations has been performed in order to investigate activation processes of methane C-H bond by iron oxide prototype series: FeOmn+ (m = 1, 2; n = 0, 1, 2). The main results indicate that, in accordance with previous experimental findings, only FeO+ monoxide is kinetically and thermodynamically feasible through the hydrogen abstraction mechanism, with an already known pathway described as &quot;oxidative hydrogen migration&quot;. The overall results indicate better thermodynamic and kinetic conditions for all iron monoxides, in relation to iron dioxides. Based on the energy values and the structural parameters, the 4-center abstraction mechanism should be thermodynamically more favorable in relation to the direct abstraction mechanism, due to the lack of Fe-C interaction for the direct abstraction mechanism. The AIM calculations indicate a larger ionic character for the Fe-O+ chemical bond, whereas a mixed participation, relative to ionic and covalent character, was found in chemical bonds of the remaining iron oxides.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2017

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    REACTION KINETICS MECHANISMS AND CATALYSIS

  • ISSN

    1878-5190

  • e-ISSN

  • Volume of the periodical

    120

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    14

  • Pages from-to

    195-208

  • UT code for WoS article

    000396938800014

  • EID of the result in the Scopus database

    2-s2.0-84994158674