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...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(η^(OER)=1.95 V)and a weak sorptive ability towards oxygen evolution intermediates(HO^(*),not·OH).The high Gibbs energy change of HO^(*)(3.18 e V)on GDY anode makes the selective production of·OH(△G=2.4 eV)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.展开更多
基金the support from the National Key Research and Development Program of China(No.2017YFE9133400)Preresearch Fund of Jiangsu Collaborative Innovation Center of Technology and Material of Water Treatment(No.XTCXSZ2020-3)。
文摘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(η^(OER)=1.95 V)and a weak sorptive ability towards oxygen evolution intermediates(HO^(*),not·OH).The high Gibbs energy change of HO^(*)(3.18 e V)on GDY anode makes the selective production of·OH(△G=2.4 eV)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.
