Citation: Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations[J]. Acta Physico-Chimica Sinica, ;2021, 37(6): 201002. doi: 10.3866/PKU.WHXB202010027 shu

2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations

Xingang Fei ¹ ,
Haiyan Tan ^2,, ,
Bei Cheng ¹ ,
Bicheng Zhu ^1,, ,
Liuyang Zhang ^1,,

1.
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China
2.
School of Chemistry and Environmental Engineering, Hubei University for Nationalities, Enshi 445000, Hubei Province, China

Corresponding author: Haiyan Tan, Jftanhaiyan@sina.com Bicheng Zhu, zhubicheng1991@whut.edu.cn Liuyang Zhang, zly2017@whut.edu.cn
Received Date: 13 October 2020
Revised Date: 4 November 2020
Accepted Date: 4 November 2020
Available Online: 12 November 2020
Fund Project: the National Key Research and Development Program of China 2018YFB1502001the National Natural Science Foundation of China 51872220the National Natural Science Foundation of China 21905219the National Natural Science Foundation of China 51932007the National Natural Science Foundation of China U1905215the National Natural Science Foundation of China 21871217the National Natural Science Foundation of China U1705251National Postdoctoral Program for Innovative Talents BX20180231China Postdoctoral Science Foundation 2020M672432

Photocatalytic reduction of CO₂ to hydrocarbon compounds is a promising method for addressing energy shortages and environmental pollution. Considerable efforts have been devoted to exploring valid strategies to enhance photocatalytic efficiency. Among various modification methods, the hybridization of different photocatalysts is effective for addressing the shortcomings of a single photocatalyst and enhancing its CO₂ reduction performance. In addition, metal-free materials such as g-C₃N₄ and black phosphorus (BP) are attractive because of their unique structures and electronic properties. Many experimental results have verified the superior photocatalytic activity of a BP/g-C₃N₄ composite. However, theoretical understanding of the intrinsic mechanism of the activity enhancement is still lacking. Herein, the geometric structures, optical absorption, electronic properties, and CO₂ reduction reaction processes of 2D/2D BP/g-C₃N₄ composite models are investigated using density functional theory calculations. The composite model consists of a monolayer of BP and a tri-s-triazine-based monolayer of g-C₃N₄. Based on the calculated work function, it is inferred that electrons transfer from g-C₃N₄ to BP owing to the higher Fermi level of g-C₃N₄ compared with that of BP. Furthermore, the charge density difference suggests the formation of a built-in electric field at the interface, which is conducive to the separation of photogenerated electron-hole pairs. The optical absorption coefficient demonstrates that the light absorption of the composite is significantly higher than that of its single-component counterpart. Integrated analysis of the band edge potential and interfacial electronic interaction indicates that the migration of photogenerated charge carriers in the BP/g-C₃N₄ hybrid follows the S-scheme photocatalytic mechanism. Under visible-light irradiation, the photogenerated electrons on BP recombine with the photogenerated holes on g-C₃N₄, leaving photogenerated electrons and holes in the conduction band of g-C₃N₄ and the valence band of BP, respectively. Compared with pristine g-C₃N₄, this S-scheme heterojunction allows efficient separation of photogenerated charge carriers while effectively preserving strong redox abilities. Additionally, the possible reaction path for CO₂ reduction on g-C₃N₄ and BP/g-C₃N₄ is discussed by computing the free energy of each step. It was found that CO₂ reduction on the composite occurs most readily on the g-C₃N₄ side. The reaction path on the composite is different from that on g-C₃N₄. The heterojunction reduces the maximum energy barrier for CO₂ reduction from 1.48 to 1.22 eV, following the optimal reaction path. Consequently, the BP/g-C₃N₄ heterojunction is theoretically proven to be an excellent CO₂ reduction photocatalyst. This work is helpful for understanding the effect of BP modification on the photocatalytic activity of g-C₃N₄. It also provides a theoretical basis for the design of other high-performance CO₂ reduction photocatalysts.
- Photocatalysis,
- CO₂ reduction,
- Step-scheme heterojunction,
- Graphitic carbon nitride,
- Density functional theory
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2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations