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Electrochemical oxidation of water to produce highly reactive hydroxyl radicals (·OH) is the dominant factor that accounts for the organic compounds removal efficiency in water treatment.As an emerging carbon-based material,the investigation of electrocatalytic of water to produce ·OH on Graphdiyne (GDY)anode is firstly evaluated by using first-principles calculations.The theoretical calculation results demonstrated that the GDY anode owns a large oxygen evolution reaction (OER) overpotential(ηOER =1.95 V) and a weak sorptive ability towards oxygen evolution intermediates (HO*,not ·OH).The high Gibbs energy change of HO* (3.18 eV) on GDY anode makes the selective production of ·OH(ΔG=2.4eV) thermodynamically favorable.The investigation comprises the understanding of the relationship between OER to electrochemical advanced oxidation process (EAOP),and give a proof-of-concept of finding the novel and robust environmental EAOP anode at quantum chemistry level.