Copper is an economically viable resource, while its (111) facet is naturally abundant. Our choice of copper as the base metal largely revolved around the fact that it prevents overoxidation of products, portrays improved selectivity, and is resistant to coking. Twenty-two dopants are doped on a Cu(111) model system. The dopants chosen are well studied and are known to form alloys with copper. The single-atom site was alloyed in Cu(111) surface to create a Single-Atom Catalyst (SAC). Eighteen of the dopants belong to transition metals vis-a-vis; Ti, V, Cr, Mn, Fe, Co, Ni, Zn of 3d series, Zr, Mo, Tc, Ru, Rh, Pd, Ag from 4d series, and Ir, Pt, Au belonging to 5d series. The remaining four Al, Mg, Pb, and Bi are non-transition metals. SACs doped with non-transition metals do not show C-H bond activation and hence the results and discussions henceforth only include TM@Cu(111). Four unique adsorption sites are recognized for methane adsorption on the SACs and are shown in The study revealed that the most stable adsorption site for methane on TM doped SACs is on the top of the dopant atom. Further, when placed at other sites, methane slides towards the dopant atom after structural optimization. Methane interacts with the partially lled d-bands of the dopant more eectively as compared to the Cu atoms with lled dband. For all SACs, as we move from left to right of the periodic table, adsorption energy decreases as evident from Fig. . However, such a correlation is missing in case of the C-H bondlength elongation. Also, there is no visible one to one correlation between adsorption energies and C-H bond elongation. For all the studied SACs, the range of adsorption energy varies from -0.32 eV to -0.74 eV, and the C-H bondlength elongation scales from 1.101 Å to 1.141 Åas summarized in SI Table . Considering Metal-C bondlength and accompanied adsorption energies, we dene physisorption at the energy range of -0.10 eV to -0.35 eV and chemisorption at an energy range from -0.35 eV and below (as shown in SI Fig. and)).