Lowering the C-H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations
| Title | Lowering the C-H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations |
| Publication Type | Journal Article |
| Year of Publication | 2021 |
| Authors | Bhati, M, Dhumal, J, Joshi, K |
| Journal | New Journal of Chemistry |
| Volume | 46 |
| Issue | 1 |
| Pagination | 70-74 |
| Date Published | DEC |
| Type of Article | Article |
| ISSN | 1144-0546 |
| Abstract | Methane has long captured the world's attention for being the simplest yet one of the most notorious hydrocarbons. Exploring its potential to be converted into value-added products has raised compelling interest. In the present work, we have studied the efficiency of single-atom catalysts (SACs) for methane activation employing density functional theory (DFT). The climbing image-nudged elastic band (CI-NEB) method is used in tandem with the improved dimer (ID) method to determine the minimum energy pathway for the first C-H bond dissociation of methane. Our study reported that the transition-metal doped Cu(111) surfaces enhance the adsorption, activate the C-H bond, and reduce the activation barrier for first C-H bond cleavage of methane. The results suggest Ru-/Co-/Rh-doped Cu(111) as promising candidates for methane activation with a minimal activation barrier and a less endothermic reaction. For these SACs, the calculated activation barriers for the first C-H bond cleavage are 0.17 eV, 0.24 eV, and 0.26 eV respectively, which is substantially lower than 1.13 eV, the activation barrier for Cu(111). |
| DOI | 10.1039/d1nj04525c |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 3.591 |
Divison category:
Physical and Materials Chemistry
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