N, O-dual coordination regulation directs the design of active sites on nanoclusters for highly efficient catalytic water purification

Abstract

Advanced oxidation processes (AOPs) are regarded as promising strategies for generating powerful oxygen-containing radicals that can degrade nearly all organic compounds. However, developing catalysts with highly active sites for carrying out AOPs is still a significant challenge. Herein, we design and synthesize of ultra-small cobalt nanoclusters with N, O-dual coordination (O-Co-N) on porous carbonized peat moss (CPM-Co-2) for the efficient catalytic purification of water through peroxymonosulfate (PMS)-based AOPs. Density functional theory calculations revealed that introducing O causes the d-band center of the O-Co-N configuration to shift away from the Fermi level, which significantly decreased the desorption energy of sulfate radicals (SO4•−) and accelerated the rate-limiting step to promote the reaction. The CPM-Co-2 showed excellent catalytic activity and stability in the remediation of organic pollutants and bacteria. The immensely increased catalytic activity achieved through regulating the metal coordination environment provided useful insights for the future design and synthesis of catalyst.