Highly efficient degradation of phenol via metal sulphides

Abstract. The development of highly efficient electrode materials for the electro-catalytic oxidation of phenol from waste-water is a primary goal of environmental protection. In the present work, we have studied different metal sulphides (CoS, FeS, NiS, CuS) for phenol degradation. Using the density functional theory (DFT) based approach, we have studied the performance of these metal-sulphides for the electro-Fenton like processes and argue that NiS to be the best candidate, as seen in the recent experiment. From the calculated adsorption energies and activation barriers for the desorption of various important intermediates such as H2O2, OH, 2OH etc., the Bader surface charges that can be directly related to Lewis acidic behaviour, we conclude that NiS shows the optimal catalytic behavior required for the degradation of phenols.