Kohn-Sham Formalism of Density Functional Theory (DFT) is employed to carry out all the calculations. Projector Augmented Wave potential is used, with Perdew-Burke-Ernzerhof (PBE) approximation for the exchange-correlation and generalized gradient approximation as implemented in plane-wave, pseudopotential based code, Vienna Ab-initio Simulation Package (VASP). 2527 Within our framework, the calculated value of the lattice constant for Cu is found to be 3.62 Å which is in agreement with the experimental value of 3.61 Å. Atomic Simulation Environment (ASE) is used to cleave Cu(111) surface. We substituted one of the Cu surface atom with the dopant to model the SACs under investigation. We used a 3x3x4 supercell with a 5x5x1 Monkhorst Pack grid resulting into 13 K-points in the IBZ for primary screening of twenty-two SACs towards methane adsorption.