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 = 2.4 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.@en

Removal of bromate (BrO3−) has gained increasing attention in drinking water treatment process. Photocatalysis technology is an effective strategy for bromate removal. During the photocatalytic reduction of bromate process, the photo-generated electrons are reductive species toward bromate reduction and photo-generated holes responsible for water oxidation. In this study, the monoclinic bismuth vanadate (BiVO4) single crystal was developed as a visible photocatalyst for the effective removal of bromate. The as-synthesized BiVO4 photocatalyst with optimized {010} and {110} facets ratio could achieve almost 100% removal efficiency of BrO3− driven by visible light with a first-order kinetic constant of 0.0368 min−1. As demonstrated by the electron scavenger experiment and density functional theory (DFT) calculations, the exposed facets of BiVO4 should account for the high photocatalytic reduction efficiency. Under visible light illumination, the photo-generated electron and holes were spatially transferred to {010} facets and {110} facets, respectively. The BiVO4 single crystal photocatalyst may serve as an attractive photocatalyst by virtue of its response to the visible light, spatially charge transfer and separation as well as high photocatalytic activity, which will make the removal of BrO3− in water much easier, more economical and more sustainable.@en