Desulfurization mechanism of an excellent Cu/ZnO sorbent for ultra-deep removal of thiophene in simulated coke oven gas

•Ultra-deep removal of thiophene in coke oven gas can be achieved by Cu/ZnO sorbent.•The reactive adsorption process of thiophene over Cu/ZnO sorbent is clarified.•Parallel adsorption of thiophene on HCP site of Cu (111) is optimal.•Cu0 can dissociate H2 into hydrogen atoms and cleave the C–S bond of thiophene.•Sulfur could transfer to ZnO and convert into ZnS without intermediate CuS.