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author:

Xie, Shuyi (Xie, Shuyi.) [1] | Ruan, Wenqi (Ruan, Wenqi.) [2] | Liu, Qianqian (Liu, Qianqian.) [3] | Zhang, Yongfan (Zhang, Yongfan.) [4] (Scholars:章永凡) | Guo, Xiangyu (Guo, Xiangyu.) [5] | Ding, Kaining (Ding, Kaining.) [6] (Scholars:丁开宁)

Indexed by:

EI Scopus SCIE

Abstract:

Production of ammonia (NH3) by electrocatalytic reduction of nitrate (NO3RR) not only eliminates harmful pollution, but also provides a way to reduce the energy consumption associated with predominated Haber-Bosch process. However, realization of this process still faces many challenges because of the complexity of the reaction mechanism. Here we investigated the catalytic activity and selectivity of a series of graphdiyne supported single atom catalysts (SACs), namely TM/GDY, for the reduction of NO3- to NH3 by first-principles calculations. Among the 10 SACs studied, Fe/GDY was found to have good catalytic performance, consistent with the fact that the Fe-doped GDY molecular layer was located near the top of the volcano plot, with a reaction limit potential of -0.44 V and showed excellent selectivity in inhibiting the competitive hydrogen evolution reaction (HER). The formation of the by-products NO2, NO, N2O and N-2 on Fe/GDY requires a considerable energy barrier, which ensures high selectivity. Furthermore, detailed electronic property analyses indicate that the GDY can work as an electron repository to effectively balance the charge transfers during the reaction process. This study not only offers an eligible NO3RR electrocatalyst but also provides an atomic understanding of the mechanisms of the NO3RR process behind.

Keyword:

ammonia DFT electrocatalysis NO3RR

Community:

  • [ 1 ] [Xie, Shuyi]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Ruan, Wenqi]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Liu, Qianqian]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Zhang, Yongfan]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 5 ] [Ding, Kaining]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China
  • [ 6 ] [Zhang, Yongfan]Fuzhou Univ, Coll Chem, Fujian Prov Key Lab Electrochem Energy Storage Mat, Fuzhou, Peoples R China
  • [ 7 ] [Ding, Kaining]Fuzhou Univ, Coll Chem, Fujian Prov Key Lab Electrochem Energy Storage Mat, Fuzhou, Peoples R China
  • [ 8 ] [Guo, Xiangyu]Constructor Univ, Sch Sci, D-28759 Bremen, Germany

Reprint 's Address:

  • 丁开宁

    [Ding, Kaining]Fuzhou Univ, Res Inst Photocatalysis, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Fujian, Peoples R China;;[Guo, Xiangyu]Constructor Univ, Sch Sci, D-28759 Bremen, Germany

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Source :

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

ISSN: 0020-7608

Year: 2024

Issue: 9

Volume: 124

2 . 3 0 0

JCR@2023

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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