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author:

Luo, Luteng (Luo, Luteng.) [1] | Cui, Weiting (Cui, Weiting.) [2] | Xue, Hang (Xue, Hang.) [3] | Ke, Sunzai (Ke, Sunzai.) [4] | Yang, Xuhui (Yang, Xuhui.) [5] | Yang, Min-Quan (Yang, Min-Quan.) [6] | Qian, Qingrong (Qian, Qingrong.) [7]

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Abstract:

Black phosphorene (BP) is a metal-free two-dimensional photocatalyst with potential for visible-light-driven photocatalytic H2 evolution. However, its inert basal plane toward the HER hinders its practical application. To overcome this problem, we design a novel nonprecious metal-nonmetal co-doping method of BP to activate its inert basal plane and improve photocatalytic HER performance. Through density functional theory (DFT) calculations, we systematically investigate the photocatalytic performance of nonprecious metal and nonmetal co-doped BPs. Our results show that V-N co-doped BP exhibits excellent thermodynamic stability, suitable band structure, improved carrier separation, superior adsorption and dissociation energies and enhanced visible-light absorption coefficient. Importantly, V-N co-doping successfully activates the inert basal plane of BP, allowing it to drive the HER under illumination (ΔGH = −0.12 eV). This study highlights the potential of nonprecious metal-nonmetal co-doping to enhance the photocatalytic activity of BP, providing invaluable insights for advancing the field of co-doped BP in photocatalysis. © 2024 The Royal Society of Chemistry.

Keyword:

Density functional theory Design for testability Light absorption Photocatalytic activity

Community:

  • [ 1 ] [Luo, Luteng]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China
  • [ 2 ] [Cui, Weiting]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China
  • [ 3 ] [Xue, Hang]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China
  • [ 4 ] [Ke, Sunzai]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China
  • [ 5 ] [Yang, Xuhui]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China
  • [ 6 ] [Yang, Xuhui]State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou; 350116, China
  • [ 7 ] [Yang, Min-Quan]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China
  • [ 8 ] [Qian, Qingrong]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350117, China

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Source :

New Journal of Chemistry

ISSN: 1144-0546

Year: 2023

Issue: 3

Volume: 48

Page: 1141-1151

2 . 7

JCR@2023

2 . 7 0 0

JCR@2023

JCR Journal Grade:2

CAS Journal Grade:3

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ESI Highly Cited Papers on the List: 0 Unfold All

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30 Days PV: 0

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