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author:

Xu, Junkang (Xu, Junkang.) [1] | Wan, Qiang (Wan, Qiang.) [2] | Wang, Zhonghui (Wang, Zhonghui.) [3] | Lin, Sen (Lin, Sen.) [4] (Scholars:林森)

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SCIE

Abstract:

In this work, we systematically study the electronic band structures of fluorine-passivated graphdiyne nanoribbons (F_GDYNRs) doped with BN pairs using first-principles density functional theory calculations. The calculation results show that that fluorine passivation and heteroatom doping play different roles in modifying the electronic structures of F_GDYNRs. The former helps lower the position of the valence band of the graphdiyne nanoribbons (GDYNRs) while the latter significantly opens the band gap of GDYNRs. The doped F_GDYNRs have direct band gaps of 1.8-2.9 eV, and their valence and conduction bands perfectly straddle both the oxidation and reduction potential of water. This work demonstrates that F_GDYNRs, via doping with BN pairs, possess high catalytic activity for water splitting, which will shed light on the design of metal-free low-dimensional photocatalysts.

Keyword:

Community:

  • [ 1 ] [Xu, Junkang]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 2 ] [Wan, Qiang]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 3 ] [Wang, Zhonghui]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 4 ] [Lin, Sen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 林森

    [Lin, Sen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China

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Source :

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN: 1463-9076

Year: 2020

Issue: 46

Volume: 22

Page: 26995-27001

2 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:160

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 12

SCOPUS Cited Count: 13

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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