@article {47649,
	title = {Lowering the C-H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations},
	journal = {New Journal of Chemistry},
	volume = {46},
	year = {2021},
	month = {DEC },
	pages = {70-74},
	type = {Article},
	abstract = {Methane has long captured the world{\textquoteright}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).},
	issn = {1144-0546},
	doi = {10.1039/d1nj04525c},
	author = {Bhati, Meema and Dhumal, Jignesh and Joshi, Kavita}
}
