Citation: Guoshuai Liu, Yanan Zhou, Qun Yan, Yasmina Doekhi-Bennani. Graphdiyne as a novel nonactive anode for wastewater treatment: A theoretical study[J]. Chinese Chemical Letters, ;2021, 32(9): 2819-2822. doi: 10.1016/j.cclet.2021.01.017 shu

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

Guoshuai Liu ^a ,
Yanan Zhou ^{b, *,} ,
Qun Yan ^{a, *,} ,
Yasmina Doekhi-Bennani ^c

a.
School of Environmental and Civil Engineering, Jiangnan University, Wuxi 214122, China
b.
School of Chemical Engineering, Sichuan University, Chengdu 610065, China
c.
Department of Water Management, Section Sanitary Engineering, Delft University of Technology, PO Box 5048, 2600 GA, Delft, the Netherlands

yananzhou@163.com

yanqun@jiangnan.edu.cn

Received Date: 22 October 2020
Revised Date: 30 November 2020
Accepted Date: 12 January 2021
Available Online: 15 January 2021

Figures(4)

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 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.
- First-principle,
- Graphdiyne,
- Hydroxyl radical,
- Nonactive
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