Citation: Jiahui Yu, Chaozheng He, Chunying Pu, Ling Fu, Dawei Zhou, Kun Xie, Jinrong Huo, Chenxu Zhao, Lingmin Yu. Prediction of stable BC₃N₂ monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties[J]. Chinese Chemical Letters, ;2021, 32(10): 3149-3154. doi: 10.1016/j.cclet.2021.02.046 shu

Prediction of stable BC₃N₂ monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties

Jiahui Yu ^{a, b, d} ,
Chaozheng He ^{a, d, *,} ,
Chunying Pu ^c ,
Ling Fu ^{e, *,} ,
Dawei Zhou ^{c, *,} ,
Kun Xie ^a ,
Jinrong Huo ^f ,
Chenxu Zhao ^{a, d} ,
Lingmin Yu ^{a, d, *,}

a.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
School of Mathematics and Physics, Nanyang Institute of Technology, Nanyang 473004, China
c.
College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
d.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
e.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China
f.
School of Sciences, Xi'an Technological University, Xi'an 710021, China

^**

hecz2019@xatu.edu.cn

ful263@nenu.edu.cn

zhoudawei@nynu.edu.cn

yulingmin@xatu.edu.cn

Received Date: 24 November 2020
Revised Date: 6 January 2021
Accepted Date: 26 January 2021
Available Online: 23 February 2021

Figures(4)

In this paper, a novel BC₃N₂ monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio calculations. The predicted structure meets the thermodynamical, dynamical, and mechanical stability requirements. Interestingly, the BC₃N₂ plane shows a metallic character. Importantly, BC₃N₂ has an in-plane stiffness comparable to that of graphene. We have also investigated the adsorption characteristics of CO₂ on pristine monolayer and Mo functionalized monolayer using density functional theory. Subsequently, electronic structures of the interacting systems (CO₂ molecule and substrates) have been preliminarily explored. The results show that Mo/BC₃N₂ has a stronger adsorption capacity towards CO₂ comparing with the pristine one, which can provide a reference for the further study of the CO₂ reduction mechanism on the transition metal-functionalized surface as well as the new catalyst's design.
- Structure searching,
- BC₃N₂,
- First-principles,
- Adsorption,
- Catalyst,
- Electronic structure
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Prediction of stable BC₃N₂ monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties