Formation of C1 oxygenates by Activation of Methane on B, N Co-doped Graphene Surface Decorated by Oxygen Pre-covered Ir13 Cluster: A First Principles Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F25%3A43975497" target="_blank" >RIV/49777513:23520/25:43975497 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/open.202400287" target="_blank" >https://doi.org/10.1002/open.202400287</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/open.202400287" target="_blank" >10.1002/open.202400287</a>

Result language
angličtina
Original language name
Formation of C1 oxygenates by Activation of Methane on B, N Co-doped Graphene Surface Decorated by Oxygen Pre-covered Ir13 Cluster: A First Principles Study
Original language description
The environmentally friendly conversion of methane to value-added chemicals is studied by ab-initio calculations. We focus on the adsorption and dehydrogenation of methane were investigated on Ir13 cluster supported by boron nitrogen co-doped graphene (BNG). We show that the BNG-Ir13 cluster with low oxygen coverage exhibits more negative adsorption energy of methane (−0.44 eV) and lower activation energy barrier for its dissociation (1.24 eV for the second dehydrogenation step) compared to the cluster with high oxygen coverage. Next, assuming abundant CH3 and CH2 species due to a proper temperature control preventing further dehydrogenation, we study competitive C–O coupling reactions leading to the formation of value-added chemicals. The activation energy barriers for the formation of methanol and formaldehyde are on BNG-Ir13 are once again lower at a lower oxygen coverage. Furthermore, we study hydrogen recombination and confirm that H2 molecules can be formed on these surfaces. Based on these findings, the low-oxygen-coverage BNG-Ir13 cluster emerges as a promising catalyst for the selective conversion of methane to methanol and formaldehyde, as well as for hydrogen production.
Czech name
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Czech description
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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
10403 - Physical chemistry

Project
<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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