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
1. [1]
  D. Akinwande, C. Huyghebaert, C.H. Wang, et al., Nature 573 (2019) 507–518 doi: 10.1038/s41586-019-1573-9
2. [2]
  X.D. Zhang, Y. Xie, Chem. Soc. Rev. 42 (2013) 8187 doi: 10.1039/c3cs60138b
3. [3]
  G.R. Xu, H. Li, A.S.R. Bati, et al., J. Mater. Chem. A8 (2020) 15875–15883 doi: 10.1039/d0ta03237a
4. [4]
  D.W. Zhou, C.P. Li, F.R. Yin, et al., Chin. Chem. Lett. 31 (2020) 2325–2329 doi: 10.1016/j.cclet.2020.04.045
5. [5]
  C.Y. Pu, J.H. Yu, L. Fu, et al., Chin. Chem. Lett. 32 (2021) 1081–1085 doi: 10.1016/j.cclet.2020.08.042
6. [6]
  L. Fu, L.B. Yan, L. Lin, et al., J. Alloys. Comp. 875 (2021) 159907 doi: 10.1016/j.jallcom.2021.159907
7. [7]
  C.Z. He, J. Wang, L. Fu, C.X. Zhao, J.R. Huo, Chin. Chem. Lett. 33 (2022) 1051-1057. doi: 10.1016/j.cclet.2021.09.009
8. [8]
  C.Z. He, H.T. Wang, L. Fu, et al., Chin. Chem. Lett. 33 (2022) 990–994 doi: 10.1016/j.cclet.2021.09.049
9. [9]
  Y.C. Wang, Y. Liu, W. Liu, et al., Energy Environ. Sci. 13 (2020) 4609–4624 doi: 10.1039/d0ee02833a
10. [10]
  H.Y. Jing, P. Zhu, X.B. Zheng, et al., Adv. Powder Mater. (2021) https://doi.org/10.1016/j.apmate.2021.10.004 doi: 10.1016/j.apmate.2021.10.004
11. [11]
  G.L. Liu, J.H. Zhou, W.N. Zhao, Z.M. Ao, T.C. An, Chin. Chem. Lett. 31 (2020) 1966–1969 doi: 10.1016/j.cclet.2019.12.023
12. [12]
  X. Fu, H.Y. Yang, L. Fu, et al., Chin. Chem. Lett. 32 (2021) 1089–1094 doi: 10.1016/j.cclet.2020.08.031
13. [13]
  W.L. Li, Q.G. Jiang, D.D. Li, Z.M. Ao, T.C. An, Chin. Chem. Lett. 32 (2021) 2803–2806 doi: 10.1016/j.cclet.2021.01.026
14. [14]
  S.L. Zhang, S.Y. Guo, Z.F. Chen, et al., Chem. Soc. Rev. 47 (2018) 982–1021 doi: 10.1039/c7cs00125h
15. [15]
  S. Singh, Z. Zanolli, M. Amsler, et al., J. Phys. Chem. Lett. 10 (2019) 7324–7332 doi: 10.1021/acs.jpclett.9b03043
16. [16]
  R.J. Gui, H. Jin, Y.J. Sun, X.W. Jiang, Z.J. Sun, J. Mater. Chem. A7 (2019) 25712 doi: 10.1039/c9ta09582a
17. [17]
  J. Zhang, S.A. Ye, Y. Sun, et al., Nanoscale 12 (2020) 20945–20951 doi: 10.1039/d0nr05578f
18. [18]
  X.H. Liu, S.L. Zhang, S.Y. Guo, et al., Chem. Soc. Rev. 49 (2020) 263–285 doi: 10.1039/c9cs00551j
19. [19]
  L. Cheng, H.J. Liu, X.J. Tan, et al., J. Phys. Chem. C118(2) (2014) 904–910 doi: 10.1021/jp411383j
20. [20]
  K.H. Jin, E. Oh, R. Stania, F. Liu, H.W. Yeom, Nano Lett. 21 (2021) 9468–9475 doi: 10.1021/acs.nanolett.1c02811
21. [21]
  C.Z. He, R. Wang, D. Xiang, et al., Appl. Surf. Sci. 509 (2020) 145392 doi: 10.1016/j.apsusc.2020.145392
22. [22]
  H. Zhang, M.Y. Chen, J. Mater. Chem. C6 (2018) 11694 doi: 10.1039/c8tc03618g
23. [23]
  T. Teshome, A. Datta, J. Phys. Chem. C122 (2018) 15047–15054 doi: 10.1021/acs.jpcc.8b05293
24. [24]
  Y.C. Wang, L. Xu, L.S. Zhan, et al., Nano Energy 22 (2022) 106780
25. [25]
  R.N. Somaiya, Y. Sonvane, S.K. Gupta, Phys. Chem. Chem. Phys. 22 (2020) 3990–3998 doi: 10.1039/d0cp00002g
26. [26]
  A. Bafekry, F. Shojaei, M.M. Obeid, et al., RSC Adv. 10 (2020) 31894 doi: 10.1039/d0ra05026a
27. [27]
  C.Y. Xu, M.F. Zhu, J.M. Zhang, W.Q. Wang, Y. Yan, Comput. Mater. Sci. 150 (2018) 314–320 doi: 10.1016/j.commatsci.2018.04.016
28. [28]
  R. Wang, C.Z. He, W.X. Chen, C.X. Zhao, J.R. Huo, Chin. Chem. Lett. 32 (2021) 3821–3824. doi: 10.1016/j.cclet.2021.05.024
29. [29]
  B. Özdamar, G. Özbal, M.N. Çınar, et al., Phys. Rev. B98 (2018) 045431 doi: 10.1103/PhysRevB.98.045431
30. [30]
  P.F. Liu, T. Bo, Z.F. Liu, et al., J. Mater. Chem. C6 (2018) 12689 doi: 10.1039/c8tc04165b
31. [31]
  V. Kumara, K. Rajputa, D.R. Roy, Appl. Surf. Sci. 534 (2020) 147609 doi: 10.1016/j.apsusc.2020.147609
32. [32]
  Y.C. Wang, M.S. Miao, J. Lv, et al., J. Chem. Phys. 137 (2012) 224108 doi: 10.1063/1.4769731
33. [33]
  X.Y. Luo, J.H. Yang, H.Y. Liu, et al., J. Am. Chem. Soc. 133 (2011) 16285 doi: 10.1021/ja2072753
34. [34]
  G. Kresse, D. Joubert, Phys. Rev. B59 (1999) 1758
35. [35]
  J. Paier, M. Marsman, K. Hummer, et al., J. Chem. Phys. 124 (2006) 154709 doi: 10.1063/1.2187006
36. [36]
  A. Togo, I. Tanaka, Scrip. Mater. 108 (2015) 1–5 doi: 10.1016/j.scriptamat.2015.07.021
37. [37]
  B. Delley, J. Chem. Phys. 113 (2000) 7756–7764 doi: 10.1063/1.1316015
38. [38]
  W. Xi, K. Wang, Y. Shen, et al., Nat. Commun. 11 (2020) 1919 doi: 10.1038/s41467-020-15806-8
39. [39]
  R.M.A. Khalil, Chin. J. Phys. 54 (2016) 890–894 doi: 10.1016/j.cjph.2016.10.006
40. [40]
  C. He, R. Wang, D. Xiang, et al., Appl. Surf. Sci. 507 (2020) 145076 doi: 10.1016/j.apsusc.2019.145076
41. [41]
  A.V. Marenich, S.V. Jerome, C.J. Cramer, D.G. Truhlar, J. Chem. Theor. Comput. 8 (2012) 527–541 doi: 10.1021/ct200866d
42. [42]
  V.L. Deringer, A.L. Tchougreeff, R. Dronskowski, J. Phys. Chem. A115 (2011) 5461–5466 doi: 10.1021/jp202489s
43. [43]
  Y.G. Guo, H.Q. Zhu, Q. Wang, J. Phys. Chem. C124 (2020) 5506–5513 doi: 10.1021/acs.jpcc.0c00898
44. [44]
  M.Y. Liu, Y. Huang, Q.Y. Chen, et al., RSC Adv. 7 (2017) 39546 doi: 10.1039/C7RA05787C
45. [45]
  P.F. Liu, L.J. Zhou, T. Frauenheimb, L.M. Wu, Phys. Chem. Chem. Phys. 18 (2016) 30379–30384 doi: 10.1039/C6CP06332B
46. [46]
  S.J. Liu, B. Liu, X.H. Shi, et al., Sci. Rep. 7 (2017) 2404 doi: 10.1038/s41598-017-02011-9
47. [47]
  D. Fan, S.H. Lu, Y.D. Guo, X.J. Hu, J. Mater. Chem. C6 (2018) 1651 doi: 10.1039/c7tc04505k
48. [48]
  E. Akturk, O.U. Akturk, S. Ciraci, Phys. Rev. B94 (2016) 014115 doi: 10.1103/PhysRevB.94.014115
49. [49]
  C. Shen, T.L. Cheng, C.Y. Liu, et al., J. Mater. Chem. A8 (2020) 453 doi: 10.1039/c9ta11000c
50. [50]
  B. Rajbanshi, P. Sarkar, J. Phys. Chem. Lett. 8 (2017) 747–754 doi: 10.1021/acs.jpclett.6b02986
51. [51]
  H.Y. Yang, C.Z. He, L. Fu, J.R. Huo, C.X. Zhao, Chin. Chem. Lett. 32 (2021) 3202–3206 doi: 10.1016/j.cclet.2021.03.038
52. [52]
  L. Fu, R. Wang, C.X. Zhao, et al., Chem. Eng. J. 414 (2021) 128857 doi: 10.1016/j.cej.2021.128857
53. [53]
  X. Ma, Y. Shen, S. Yao, et al., J. Mater. Chem. A8 (2020) 3344–3350 doi: 10.1039/c9ta09471g
54. [54]
  J.H. Yu, C.Z. He, C.Y. Pu, et al., Chin. Chem. Lett. 32 (2021) 3149–3154 doi: 10.1016/j.cclet.2021.02.046
55. [55]
  Q. Li, Y.C. Wang, J. Zeng, et al., Rare Metal. 40 (2021) 3442–3453 doi: 10.1007/s12598-021-01772-7
1. [1]
  Chaozheng He , Pei Shi , Donglin Pang , Zhanying Zhang , Long Lin , Yingchun Ding . First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity. Chinese Chemical Letters, 2024, 35(6): 109116-. doi: 10.1016/j.cclet.2023.109116
2. [2]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
3. [3]
  Shaohua Zhang , Xiaojuan Dai , Wei Hao , Liyao Liu , Yingqiao Ma , Ye Zou , Jia Zhu , Chong-an Di . A first-principles study of the Nernst effect in doped polymer. Chinese Chemical Letters, 2024, 35(12): 109837-. doi: 10.1016/j.cclet.2024.109837
4. [4]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
5. [5]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
6. [6]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
7. [7]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
8. [8]
  Rui Liu , Jinbo Pang , Weijia Zhou . Monolayer water shepherding supertight MXene/graphene composite films. Chinese Journal of Structural Chemistry, 2024, 43(10): 100329-100329. doi: 10.1016/j.cjsc.2024.100329
9. [9]
  Yujuan Zhao , Zaiwang Zhao . Monolayer mesoporous nanosheets with surface asymmetry via a dual-emulsion-directed monomicelle assembly. Chinese Journal of Structural Chemistry, 2024, 43(2): 100238-100238. doi: 10.1016/j.cjsc.2024.100238
10. [10]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715
11. [11]
  Jiayi Lu , Yizhang Li , Hao Jiang , Zhiwen Zhu , Fengru Zheng , Qiang Sun . Preparing sub-monolayer metals with continuous coverage spread for high-throughput growth of metal-organic frameworks. Chinese Chemical Letters, 2025, 36(3): 110394-. doi: 10.1016/j.cclet.2024.110394
12. [12]
  Xiaoli Deng , Xiangchao Lu , Yang Cao , Qianjin Chen . Electrochemical imaging uncovers the heterogeneity of HER activity by sulfur vacancies in molybdenum disulfide monolayer. Chinese Chemical Letters, 2025, 36(3): 110379-. doi: 10.1016/j.cclet.2024.110379
13. [13]
  Dong-Ling Kuang , Song Chen , Shaoru Chen , Yong-Jie Liao , Ning Li , Lai-Hon Chung , Jun He . 2D Zirconium-based metal-organic framework/bismuth(III) oxide nanorods composite for electrocatalytic CO2-to-formate reduction. Chinese Journal of Structural Chemistry, 2024, 43(7): 100301-100301. doi: 10.1016/j.cjsc.2024.100301
14. [14]
  Hong Dong , Feng-Ming Zhang . Covalent organic frameworks for artificial photosynthetic diluted CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(7): 100307-100307. doi: 10.1016/j.cjsc.2024.100307
15. [15]
  Ping Wang , Tianbao Zhang , Zhenxing Li . Reconstruction mechanism of Cu surface in CO2 reduction process. Chinese Journal of Structural Chemistry, 2024, 43(8): 100328-100328. doi: 10.1016/j.cjsc.2024.100328
16. [16]
  Muhammad Humayun , Mohamed Bououdina , Abbas Khan , Sajjad Ali , Chundong Wang . Designing single atom catalysts for exceptional electrochemical CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(1): 100193-100193. doi: 10.1016/j.cjsc.2023.100193
17. [17]
  Zixuan Zhu , Xianjin Shi , Yongfang Rao , Yu Huang . Recent progress of MgO-based materials in CO₂ adsorption and conversion: Modification methods, reaction condition, and CO₂ hydrogenation. Chinese Chemical Letters, 2024, 35(5): 108954-. doi: 10.1016/j.cclet.2023.108954
18. [18]
  Pan Liu , Yanming Sun , Alberto J. Fernández-Carrión , Bowen Zhang , Hui Fu , Lunhua He , Xing Ming , Congling Yin , Xiaojun Kuang . Bismuth-based halide double perovskite Cs₂KBiCl₆: Disorder and luminescence. Chinese Chemical Letters, 2024, 35(5): 108641-. doi: 10.1016/j.cclet.2023.108641
19. [19]
  Shilong Li , Ming Zhao , Yefei Xu , Zhanyi Liu , Mian Li , Qing Huang , Xiang Wu . Performance optimization of aqueous Zn/MnO₂ batteries through the synergistic effect of PVP intercalation and GO coating. Chinese Chemical Letters, 2025, 36(3): 110701-. doi: 10.1016/j.cclet.2024.110701
20. [20]
  Wenlong LI , Xinyu JIA , Jie LING , Mengdan MA , Anning ZHOU . Photothermal catalytic CO₂ hydrogenation over a Mg-doped In₂O_3-x catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 919-929. doi: 10.11862/CJIC.20230421

Get Citation

PDF

XML

Metrics

PDF Downloads(19)
Abstract views(813)
HTML views(116)

通讯作者: 陈斌, bchen63@163.com

1.
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

Metrics

通讯作者: 陈斌, bchen63@163.com

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