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


Electrochemical oxidation of water to produce highly reactive hydroxyl radicals ([rad]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 [rad]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 [rad]OH). The high Gibbs energy change of HO* (3.18 eV) on GDY anode makes the selective production of [rad]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
JournalChinese Chemical Letters
Publication statusAccepted/In press - 2021


  • First-principle
  • Graphdiyne
  • Hydroxyl radical
  • Nonactive


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