Graphdiyne as a novel nonactive anode for wastewater treatment: A theoretical study

Guoshuai Liu, Qun Yan, Y. Zhou, Yasmina Doekhi-Bennani

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)2819-2822
Number of pages4
JournalChinese Chemical Letters
Issue number9
Publication statusPublished - 2021


  • First-principle
  • Graphdiyne
  • Hydroxyl radical
  • Nonactive


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