01733nas a2200169   4500008004100000022001400041245010900055210006900164260000900233300001000242490000700252520112200259100001701381700002001398700001801418856012701436       2021                        eng d  a1144-054600aLowering the C-H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations0 aLowering the CH bond activation barrier of methane by means of S  cDEC   a70-740 v463 aMethane 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).1 aBhati, Meema1 aDhumal, Jignesh1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/lowering-c-h-bond-activation-barrier-methane-means-saccu111-periodic-dft-investigations