Citation: Ran Wang, Chaozheng He, Weixing Chen, Chenxu Zhao, Jinrong Huo. Rich B active centers in Penta-B₂C as high-performance photocatalyst for nitrogen reduction[J]. Chinese Chemical Letters, ;2021, 32(12): 3821-3824. doi: 10.1016/j.cclet.2021.05.024 shu

Rich B active centers in Penta-B₂C as high-performance photocatalyst for nitrogen reduction

Ran Wang ^{a, b} ,
Chaozheng He ^{a, b, *,} ,
Weixing Chen ^{a, b, *,} ,
Chenxu Zhao ^{a, b} ,
Jinrong Huo ^c

a.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
c.
School of Sciences, Xi'an Technological University, Xi'an 710021, China

hecz2019@xatu.edu.cn

chenwx@xatu.edu.cn

Received Date: 15 March 2021
Revised Date: 8 April 2021
Accepted Date: 14 May 2021
Available Online: 26 May 2021

Figures(4)

The photocatalytic nitrogen reduction reaction (NRR) has mild reaction conditions and only requires sunlight energy as a driving force to replace the traditional ammonia synthesis method. We herein investigate the catalytic activity and selectivity on Penta-B₂C for NRR by using density functional theory calculations. Penta-B₂C is a semiconductor with an indirect bandgap (2.328 eV) and is kinetically stable based on molecular dynamic simulations. The optical absorption spectrum of Penta-B₂C is achieved in the ultraviolet and visible range. Effective light absorption is more conducive to generate photo-excited electrons and improving photocatalytic performances. Rich B atoms as activation sites in Penta-B₂C facilitate capturing N₂. The activated N₂ molecule prefers the side-on adsorption configuration on Penta-B₂C, which facilitates the subsequent reduction reaction. Among considered NRR mechanisms on Penta-B₂C, the best pathway prefers the enzymatic mechanism, only required a low onset potential of 0.23 V. The hydrogen evolution reaction is inhibited when the hydrogen adsorption concentration is increased or N₂ molecules first occupy the adsorption sites. Our results indicate Penta-B₂C is a highly reactive and selective photocatalyst for NRR. Our work provides theoretical insights into the experiments and has guiding significance to synthesize efficient NRR photocatalysts.
- Nitrogen reduction,
- Photocatalytic,
- Penta-B₂C,
- Mechanism,
- B active center
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Rich B active centers in Penta-B2C as high-performance photocatalyst for nitrogen reduction

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通讯作者: 陈斌, bchen63@163.com

Rich B active centers in Penta-B₂C as high-performance photocatalyst for nitrogen reduction