Formation of ethane by activation of methane on B, N co-doped graphene surface decorated by Ir13 cluster: A first principle study

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Formation of ethane by activation of methane on B, N co-doped graphene surface decorated by Ir13 cluster: A first principle study

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Formation of ethane by activation of methane on B, N co-doped graphene surface decorated by Ir13 cluster: A first principle study

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Applied Surface Science

ISSN

0169-4332

e-ISSN

1873-5584

Svazek periodika

654

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

—

Kód UT WoS článku

001176590900001

EID výsledku v databázi Scopus

2-s2.0-85183960164