TY - JOUR
T1 - Graphdiyne as a novel nonactive anode for wastewater treatment
T2 - A theoretical study
AU - Liu, Guoshuai
AU - Yan, Qun
AU - Zhou, Y.
AU - Doekhi-Bennani, Yasmina
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - First-principle
KW - Graphdiyne
KW - Hydroxyl radical
KW - Nonactive
UR - http://www.scopus.com/inward/record.url?scp=85105555237&partnerID=8YFLogxK
U2 - 10.1016/j.cclet.2021.01.017
DO - 10.1016/j.cclet.2021.01.017
M3 - Article
AN - SCOPUS:85105555237
SN - 1001-8417
VL - 32
SP - 2819
EP - 2822
JO - Chinese Chemical Letters
JF - Chinese Chemical Letters
IS - 9
ER -