Formation of ethane by activation of methane on B, N co-doped graphene surface decorated by Ir13 cluster: A first principle study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F24%3A00372066" target="_blank" >RIV/68407700:21230/24:00372066 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.apsusc.2024.159524" target="_blank" >https://doi.org/10.1016/j.apsusc.2024.159524</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.apsusc.2024.159524" target="_blank" >10.1016/j.apsusc.2024.159524</a>
Alternative languages
Result language
angličtina
Original language name
Formation of ethane by activation of methane on B, N co-doped graphene surface decorated by Ir13 cluster: A first principle study
Original language description
The most critical processes in designing a potential catalyst for the production of ethane are activating methane and suppressing further dehydrogenation. In the present study, using first- principle calculations, we predict that the BNG-Ir13 cluster can efficiently activate methane and promote the Csingle bondC coupling reactions. Ir in the BNG-Ir13 cluster's top site is found to be the most stable adsorption site of methane with stable adsorption energy of -0.45 eV. Methane is activated with a low activation energy barrier of 0.16 eV, and the reaction energy is -0.54 eV. It is the most facile step and is thermodynamically favorable, likely to occur at low-temperature conditions. The fourth dehydrogenation step is the rate-determining step, which shows the highest activation energy barrier (1.24 eV) in the methane dehydrogenation process on the BNG- Ir13 cluster. Based on the DFT calculations, selective dehydrogenation of methane and self- coupling reactions of methyl groups formed ethane with a low kinetic barrier assisted by the BNG-Ir13 cluster. Furthermore, hydrogen molecules are likely to form, implying that the BNG-Ir13 cluster is a potential and bi-functional catalyst in selective conversion of methane to ethane and in the production of hydrogen molecules at optimum conditions.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Surface Science
ISSN
0169-4332
e-ISSN
1873-5584
Volume of the periodical
654
Issue of the periodical within the volume
May
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
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UT code for WoS article
001176590900001
EID of the result in the Scopus database
2-s2.0-85183960164