Citation: Menghui Xi, Chaozheng He, Houyong Yang, Xi Fu, Ling Fu, Xiaoli Cheng, Jiyuan Guo. Predicted a honeycomb metallic BiC and a direct semiconducting Bi₂C monolayer as excellent CO₂ adsorbents[J]. Chinese Chemical Letters, ;2022, 33(5): 2595-2599. doi: 10.1016/j.cclet.2021.12.041 shu

Predicted a honeycomb metallic BiC and a direct semiconducting Bi₂C monolayer as excellent CO₂ adsorbents

Menghui Xi ^a ,
Chaozheng He ^{a, *,} ,
Houyong Yang ^a ,
Xi Fu ^{b, d, *,} ,
Ling Fu ^{c, *,} ,
Xiaoli Cheng ^d ,
Jiyuan Guo ^e

a.
Institute of Environmental and Energy Catalysis, Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
College of Science, Hunan Universtiy of Science and Engineering, Yongzhou 425199, China
c.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China
d.
Department of Physics, Jishou University, Jishou 416000, China
e.
School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, China

hecz2019@xatu.edu.cn

fxhuse@huse.edu.cn

ful263@xatu.edu.cn

Received Date: 3 December 2021
Revised Date: 13 December 2021
Accepted Date: 15 December 2021
Available Online: 20 December 2021

Figures(4)

We predicted two stable two-dimensional materials of carbon and bismuth elements, namely BiC and Bi₂C monolayers. The stabilities of two monolayers were examined by cohesive energy, Born criteria, first-principle MD simulations and phonon spectra, respectively. By including the spin-orbit coupling effects, the BiC monolayer is a metal and the Bi₂C monolayer possesses a narrow direct (indirect) band gap of 0.403 (0.126) eV under the HSE06 (GGA-PBE) functional. For the adsorption of CO₂ molecules, the BiC and Bi₂C monolayers have three stable adsorption sites C2, T3 and T4 with the adsorption energies as -0.57, -0.51 and -0.81 eV, and the activation ability on the adsorption as T4 > T3 > C2. These consequences make the BiC and Bi₂C monolayers to be promising adsorbents to capture CO₂ gas, the Bi₂C monolayer to be well photovoltaics and optoelectronics material, and the BiC monolayer to be ideal battery and electronics materials, respectively.
- First-principles calculation,
- Global optimization method,
- Monolayer,
- Bismuth carbide compounds,
- CO₂ adsorbents,
- Semiconducting
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沈阳化工大学材料科学与工程学院沈阳 110142

Predicted a honeycomb metallic BiC and a direct semiconducting Bi2C monolayer as excellent CO2 adsorbents

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通讯作者: 陈斌, bchen63@163.com

Predicted a honeycomb metallic BiC and a direct semiconducting Bi₂C monolayer as excellent CO₂ adsorbents