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
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866916252556984320 |
|---|---|
| author | Damte, Jemal Yimer Houska, Jiri |
| author_facet | Damte, Jemal Yimer Houska, Jiri |
| contents | We employ density functional theory (DFT) to investigate the adsorption and dehydrogenation of methane on the BNG-Ir13 cluster at both low and high oxygen coverage. The DFT calculations show that the low-oxygen-coverage BNG-Ir13 cluster (BNG-Ir13O cluster) forms methanol and formaldehyde with a lower activation energy barrier compared to the high-oxygen-coverage BNG Ir13 cluster. Furthermore, the results reveal that the BNG-Ir13 cluster with low oxygen coverage has a higher methane adsorption energy and a lower activation energy barrier for methane dissociation compared to the high-oxygen-coverage BNG-Ir13 cluster. Quantitatively, the methane adsorption energy on the low-oxygen-coverage BNG-Ir13 cluster is -0.44 eV, and the second dehydrogenation of methane is the rate-determining step with an energy barrier of 1.24 eV, in both cases lower numbers than those observed for the high-oxygen-coverage BNG-Ir13 cluster. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_12097 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | 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 Damte, Jemal Yimer Houska, Jiri Applied Physics We employ density functional theory (DFT) to investigate the adsorption and dehydrogenation of methane on the BNG-Ir13 cluster at both low and high oxygen coverage. The DFT calculations show that the low-oxygen-coverage BNG-Ir13 cluster (BNG-Ir13O cluster) forms methanol and formaldehyde with a lower activation energy barrier compared to the high-oxygen-coverage BNG Ir13 cluster. Furthermore, the results reveal that the BNG-Ir13 cluster with low oxygen coverage has a higher methane adsorption energy and a lower activation energy barrier for methane dissociation compared to the high-oxygen-coverage BNG-Ir13 cluster. Quantitatively, the methane adsorption energy on the low-oxygen-coverage BNG-Ir13 cluster is -0.44 eV, and the second dehydrogenation of methane is the rate-determining step with an energy barrier of 1.24 eV, in both cases lower numbers than those observed for the high-oxygen-coverage BNG-Ir13 cluster. |
| title | 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 |
| topic | Applied Physics |
| url | https://arxiv.org/abs/2405.12097 |