Citation: Chaozheng He, Houyong Yang, Ling Fu. A promising controllable CO₂ capture and separation materials for CO₂/CH₄/H₂ under electric field[J]. Chinese Chemical Letters, ;2023, 34(5): 107581. doi: 10.1016/j.cclet.2022.06.004 shu

A promising controllable CO₂ capture and separation materials for CO₂/CH₄/H₂ under electric field

Chaozheng He ^{a, *,} ,
Houyong Yang ^a ,
Ling Fu ^{b, *,}

a.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, Institute of Environment and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China

hecz2019@xatu.edu.cn

ful263@nenu.edu.cn

Received Date: 11 April 2022
Revised Date: 6 May 2022
Accepted Date: 1 June 2022
Available Online: 4 June 2022

Figures(4)

As the greenhouse effect concerns increases, the development of new materials for the efficient capture and separation of CO₂ gas from gas mixtures has become a matter of urgency. In this study, we performed density functional theory (DFT) calculations to investigate the adsorption and separation behavior of CO₂/CH₄/H₂ on the surface of two-dimensional (2D) Al₂C materials under positive/negative applied electric fields. In the absence of an electric field CO₂ is weakly physisorbed on the Al₂C surface, but with the application of an applied electric field, the adsorption state of CO₂ gradually changes from physical to chemisorption (adsorption energy changes from −0.29 eV to −3.61 eV), while the negative electric field has little effect on the adsorption of CO₂. We conclude that the C=O bond in adsorbed CO₂ can be activated under an external electric field (maximum activation of 15% under an external electric field of 0–0.005 a.u.). Only in the presence of an applied electric field of 0.0033 a.u. and temperatures above 525 K/675 K can the adsorption/separation reaction of CO₂ single adsorption and CO₂/CH₄/H₂ mixture be spontaneous. The adsorption/desorption of CO₂ on Al₂C nanosheet in an electric field of 0.003–0.0033 a.u. is all exothermic, which can be easily controlled by switching on/off the electric field without any energy barriers. The capacity of Al₂C to capture CO₂ per unit electric field decreases with increasing CO₂ concentration, but still has efficient gas separation properties for CO₂/CH₄/H₂. Our theoretical results could provide guidance for designing high-capacity and high-selectivity CO₂ capture materials.
- CO₂ capture,
- Electric-field controlled,
- CO₂/CH₄/H₂ mixture sequestration,
- Density functional theory,
- Two-dimensional materials
1. [1]
  E.S. Sanz-Pérez, C.R. Murdock, S.A. Didas, C.W. Jones, Chem. Rev. 116 (2016) 11840–11876. doi: 10.1021/acs.chemrev.6b00173
2. [2]
  Q. Li, Y.C. Wang, J. Zeng, et al., Rare Met. 40 (2021) 3442–3453. doi: 10.1007/s12598-021-01772-7
3. [3]
  Y. Wang, Y. Liu, W. Liu, et al., Energy Environ. Sci. 13 (2020) 4609–4624. doi: 10.1039/D0EE02833A
4. [4]
  L. Fu, R. Wang, C.X. Zhao, et al., Chem. Eng. J. 414 (2021) 128857. doi: 10.1016/j.cej.2021.128857
5. [5]
  B. Yang, L. Li, Z. Jia, et al., Chin. Chem. Lett. 31 (2020) 2627–2633. doi: 10.1016/j.cclet.2020.05.031
6. [6]
  S. Gong, G. Zhu, R. Wang, et al., Appl. Catal. B: Environ. 297 (2021) 120413. doi: 10.1016/j.apcatb.2021.120413
7. [7]
  C.H. Yang, F. Nosheen, Z.C. Zhang, Rare Met. 40 (2021) 1412–1430. doi: 10.1007/s12598-020-01600-4
8. [8]
  R. Cheng, C.C. Chung, S. Wang, et al., Mater. Today Phys. 17 (2021) 100358. doi: 10.1016/j.mtphys.2021.100358
9. [9]
  Q.G. Jiang, Z.M. Ao, S. Li, et al., RSC Adv. 4 (2014) 20290–20296. doi: 10.1039/C4RA01908C
10. [10]
  C. He, R. Wang, D. Xiang, et al., Appl. Surf. Sci. 509 (2020) 145392. doi: 10.1016/j.apsusc.2020.145392
11. [11]
  H. Yang, C. He, L. Fu, et al., Chin. Chem. Lett. 32 (2021) 3202–3206. doi: 10.1016/j.cclet.2021.03.038
12. [12]
  Y.S. Bae, R.Q. Snurr, Angew. Chem. Int. Ed. 50 (2011) 11586–11596. doi: 10.1002/anie.201101891
13. [13]
  R.A. Agarwal, A.K. Gupta, D. De, Cryst. Growth Des. 19 (2019) 2010–2018. doi: 10.1021/acs.cgd.8b01462
14. [14]
  M. Kang, D.W. Kang, C.S. Hong, Dalton Trans. 48 (2019) 2263–2270. doi: 10.1039/C8DT04339F
15. [15]
  Y. Zeng, R. Zou, Y. Zhao, Adv. Mater. 28 (2016) 2855–2873. doi: 10.1002/adma.201505004
16. [16]
  R.M. del Castillo, A.G. Calles, R. Espejel-Morales, et al., Comput. Condens. Matter 16 (2018) e00315. doi: 10.1016/j.cocom.2018.e00315
17. [17]
  G.S. Rao, T. Hussain, M.S. Islam, et al., Nanotechnology 27 (2016) 015502. doi: 10.1088/0957-4484/27/1/015502
18. [18]
  Y. Wang, L. Xu, L. Zhan, et al., Nano Energy 92 (2022) 106780. doi: 10.1016/j.nanoen.2021.106780
19. [19]
  K.V. Kumar, K. Preuss, L. Lu, et al., J. Phys. Chem. C 119 (2015) 22310–22321. doi: 10.1021/acs.jpcc.5b06017
20. [20]
  A. Liu, J. Long, S. Yuan, et al., Phys. Chem. Chem. Phys. 21 (2019) 5133–5141. doi: 10.1039/C9CP00004F
21. [21]
  E.N.C. Paura, W.F. da Cunha, J.B.L. Martins, et al., RSC Adv. 4 (2014) 28249–28258. doi: 10.1039/C4RA00432A
22. [22]
  N. Iqbal, X. Wang, A.A. Babar, et al., J. Colloid Interfaces Sci. 476 (2016) 87–93. doi: 10.1016/j.jcis.2016.05.010
23. [23]
  Z.X. Wei, Y.T. Zhu, J.Y. Liu, et al., Rare Met. 40 (2021) 767–789. doi: 10.1007/s12598-020-01592-1
24. [24]
  M. Wang, S. Wei, Z. Wu, et al., Mater. Lett. 230 (2018) 28–31. doi: 10.1016/j.matlet.2018.07.071
25. [25]
  A. Bafekry, C. Stampfl, M. Ghergherehchi, Nanotechnology 31 (2020) 295202. doi: 10.1088/1361-6528/ab884e
26. [26]
  S. Zhou, M. Wang, S. Wei, et al., Mater. Today Phys. 16 (2021) 100301. doi: 10.1016/j.mtphys.2020.100301
27. [27]
  S. Zhou, M. Wang, S. Wei, et al., Mater. Today Phys. 21 (2021) 100539. doi: 10.1016/j.mtphys.2021.100539
28. [28]
  R. Burgos, J.H. Warnes, J. Magn. Magn. Mater. 498 (2020) 166156. doi: 10.1016/j.jmmm.2019.166156
29. [29]
  A.A. Khan, I. Ahmad, R. Ahmad, Chem. Phys. Lett. 742 (2020) 137155. doi: 10.1016/j.cplett.2020.137155
30. [30]
  M. Wang, Z. Zhang, Y. Gong, et al., Appl. Surf. Sci. 502 (2020) 144067. doi: 10.1016/j.apsusc.2019.144067
31. [31]
  S. Zhou, M. Wang, J. Wang, et al., J. Mater. Chem. A 8 (2020) 9970–9980. doi: 10.1039/D0TA03262J
32. [32]
  H. An, B. Feng, S. Su, Carbon 47 (2009) 2396–2405. doi: 10.1016/j.carbon.2009.04.029
33. [33]
  S.K. Ryi, J.S. Park, K.R. Hwang, et al., Int. J. Hydrog. Energy 36 (2011) 13769–13775. doi: 10.1016/j.ijhydene.2011.07.109
34. [34]
  S.S. Kazi, A. Aranda, L. di Felice, et al., Energy Proced. 114 (2017) 211–219. doi: 10.1016/j.egypro.2017.03.1163
35. [35]
  A. Hanif, S. Dasgupta, S. Divekar, et al., Chem. Eng. J. 236 (2014) 91–99. doi: 10.1016/j.cej.2013.09.076
36. [36]
  M. Gunnarsson, D. Bernin, Å. Östlund, et al., Green Chem. 20 (2018) 3279–3286. doi: 10.1039/C8GC01092G
37. [37]
  C.Z. He, H.T. Wang, L. Fu, et al., Chin. Chem. Lett. 33 (2021) 990–994.
38. [38]
  H. Guo, W. Zhang, N. Lu, et al., J. Phys. Chem. C 119 (2015) 6912–6917. doi: 10.1021/acs.jpcc.5b00681
39. [39]
  X. Tan, L. Kou, S.C. Smith, ChemSusChem 8 (2015) 2987–2993. doi: 10.1002/cssc.201500026
40. [40]
  W. Liu, Y.H. Zhao, J. Nguyen, et al., Carbon 47 (2009) 3452–3460. doi: 10.1016/j.carbon.2009.08.012
41. [41]
  Z.M. Ao, F.M. Peeters, Appl. Phys. Lett. 96 (2010) 253106. doi: 10.1063/1.3456384
42. [42]
  A.V. Kityk, R. Czaplicki, A. Klopperpieper, et al., Appl. Phys. Lett. 96 (2010) 061911. doi: 10.1063/1.3315941
43. [43]
  Q. Sun, G.Q. Qin, Y.Y. Ma, et al., Nanoscale 9 (2017) 19–24. doi: 10.1039/C6NR07001A
44. [44]
  Y. Jia, F. Li, K. Fan, et al., Adv. Powder Mater. 1 (2021) 100012.
45. [45]
  S.L. Li, X. Kan, L.Y. Gan, et al., Appl. Surf. Sci. 556 (2021) 149779. doi: 10.1016/j.apsusc.2021.149779
46. [46]
  Y. Sun, Y. Wang, H. Li, et al., J. Energy Chem. 62 (2021) 51–70. doi: 10.1016/j.jechem.2021.03.001
47. [47]
  H. Li, Z. Zhao, Q. Cai, et al., J. Mater. Chem. A 8 (2020) 4533–4543. doi: 10.1039/C9TA13599E
48. [48]
  H. Yin, L.Y. Gan, P. Wang, J. Mater. Chem. A 8 (2020) 3910–3917. doi: 10.1039/C9TA13700A
49. [49]
  C. Cao, D.D. Ma, J.F. Gu, et al., Angew. Chem. Int. Ed. 59 (2020) 15014–15020. doi: 10.1002/anie.202005577
50. [50]
  J. Han, S. Zhang, Q. Song, et al., Sustain. Energy Fuels 5 (2021) 509–517. doi: 10.1039/D0SE01515F
51. [51]
  X. Li, J. Liu, J. Huang, et al., Acta Phys. Chim. Sin. 37 (2020) 2010030.
52. [52]
  D. Jiao, Y. Liu, Q. Cai, et al., J. Mater. Chem. A 9 (2021) 1240–1251. doi: 10.1039/D0TA09496J
53. [53]
  W.W. Fu, M. Zhang, Z.R. Shen, Chin. J. Struct. Chem. 40 (2021) 797–805.
54. [54]
  C. Liu, Q. Li, C. Wu, et al., J. Am. Chem. Soc. 141 (2019) 2884–2888. doi: 10.1021/jacs.8b13165
55. [55]
  X. Chen, W.J. Ong, X. Zhao, et al., J. Energy Chem. 58 (2021) 577–585. doi: 10.1016/j.jechem.2020.10.043
56. [56]
  C. He, J. Wang, L. Fu, et al., Chin. Chem. Lett. 33 (2022) 1051–1057. doi: 10.1016/j.cclet.2021.09.009
57. [57]
  L. Xie, L. Wang, W. Zhao, et al., Nat. Chem. 12 (2021) 5070.
58. [58]
  Y. Liu, Q. Feng, W. Liu, et al., Nano Energy 81 (2021) 105641. doi: 10.1016/j.nanoen.2020.105641
59. [59]
  H. Zhang, W. Wei, S. Wang, et al., J. Mater. Chem. A 9 (2021) 4082–4090. doi: 10.1039/D0TA10767K
60. [60]
  X.H. Chen, Q. Zhang, L.L. Wu, et al., Mater. Today Phys. 15 (2020) 100268. doi: 10.1016/j.mtphys.2020.100268
61. [61]
  H. Jing, P. Zhu, X. Zheng, et al., Adv. Powder Mater. 1 (2021) 100013.
62. [62]
  Y. Li, Y. Liao, P.V.R. Schleyer, et al., Nanoscale 6 (2014) 10784–10791. doi: 10.1039/C4NR01972E
63. [63]
  J. Dai, X. Wu, J. Yang, et al., J. Phys. Chem. Lett. 5 (2014) 2058–2065. doi: 10.1021/jz500674e
64. [64]
  Y. Xu, J. Dai, X.C. Zeng, J. Phys. Chem. Lett. 7 (2016) 302–307. doi: 10.1021/acs.jpclett.5b02695
65. [65]
  R.Z. Qin, Y. Wang, Q.H. Zhao, et al., Chin. J. Struct. Chem. 39 (2020) 605–614.
66. [66]
  R. Almeida, A. Banerjee, S. Chakraborty, et al., ChemPhysChem 19 (2018) 148–152. doi: 10.1002/cphc.201700768
67. [67]
  W. Li, Q. Jiang, D. Li, et al., Chin. Chem. Lett. 32 (2021) 2803–2806. doi: 10.1016/j.cclet.2021.01.026
68. [68]
  R. Rahimi, M. Solimannejad, Int. J. Quantum Chem. 121 (2021) e26528.
69. [69]
  B. Delley, J. Chem. Phys. 113 (2000) 7756–7764. doi: 10.1063/1.1316015
70. [70]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865–3868. doi: 10.1103/PhysRevLett.77.3865
71. [71]
  S. Grimme, J. Antony, S. Ehrlich, et al., J. Chem. Phys. 132 (2010) 154104. doi: 10.1063/1.3382344
72. [72]
  D.J. Chadi, Phys. Rev. B 16 (1977) 1746–1747. doi: 10.1103/PhysRevB.16.1746
73. [73]
  X. Li, T. Guo, L. Zhu, et al., Chem. Eng. J. 338 (2018) 92–98. doi: 10.1016/j.cej.2017.12.113
74. [74]
  M.D. Esrafili, J. Mol. Graph. Model. 90 (2019) 192–198. doi: 10.1016/j.jmgm.2019.05.008
75. [75]
  Q. Yue, Z. Shao, S. Chang, et al., Nanoscale Res. Lett. 8 (2013) 425. doi: 10.1186/1556-276X-8-425
76. [76]
  V.L. Deringer, A.L. Tchougreeff, R. Dronskowski, J. Phys. Chem. A 115 (2011) 5461–5466. doi: 10.1021/jp202489s
1. [1]
  Fei Gao , Jian-Bin Zhang , Chun-Ping Li , Tian-Rui Huo , Xiong-Hui Wei . Supramolecular binding of amines with functional magnesium tetraphenylporphyrin for CO₂ capture. Chinese Chemical Letters, 2013, 24(3): 249-252.
2. [2]
  Cong Luo , Ying Zheng , Ning Ding , Qi Long Wu , Chu Guang Zheng . SGCS-made ultrafine CaO/Al₂O₃ sorbent for cyclic CO₂ capture. Chinese Chemical Letters, 2011, 22(5): 615-618. doi: 10.1016/j.cclet.2010.12.010
3. [3]
  Bo Yang , Yan Liu , Ming Li . Separation of CO₂–N₂ using zeolite NaKA with high selectivity. Chinese Chemical Letters, 2016, 27(6): 933-937. doi: 10.1016/j.cclet.2016.01.017
4. [4]
  Wenjuan Huang , Yue Zhang , Mengting Song , Bugao Wang , Huayi Hou , Xiaozong Hu , Xiangbai Chen , Tianyou Zhai . Encapsulation strategies on 2D materials for field effect transistors and photodetectors. Chinese Chemical Letters, 2022, 33(5): 2281-2290. doi: 10.1016/j.cclet.2021.08.086
5. [5]
  Yu Xin , Wang Ding , Wang Yuqiu , Yan Ji , Wang Xianying . Preparation of two-dimensional molybdenum disulfide for NO₂ detection at room temperature. Chinese Chemical Letters, 2020, 31(8): 2099-2102. doi: 10.1016/j.cclet.2019.11.032
6. [6]
  Zheng Guo Huang , Li Zhou , En Cui Yang . A density functional theoretical studies on the structures and aromaticities of (CH)_n(BCO)_6-n (n=0-6). Chinese Chemical Letters, 2008, 19(11): 1383-1386. doi: 10.1016/j.cclet.2008.07.025
7. [7]
  Fang Yi , Gong Xueqing . Genetic algorithm aided density functional theory simulations unravel the kinetic nature of Au(100) in catalytic CO oxidation. Chinese Chemical Letters, 2019, 30(6): 1346-1350. doi: 10.1016/j.cclet.2018.12.025
8. [8]
  Yuan-Ye Jiang , Hai-Zhu Yu , Jing Shi . Mechanistic study on the regioselectivity of Co-catalyzed hydroacylation of 1,3-dienes. Chinese Chemical Letters, 2015, 26(1): 58-62. doi: 10.1016/j.cclet.2014.10.021
9. [9]
  Zheng-Long Yang , Jiao-Li Li , Cheng-Liang Zhang , Yun-Feng Lu , Zhen-Zhong Yang . Two-dimensional mesoporous materials：From fragile coatings to flexible membranes. Chinese Chemical Letters, 2013, 24(2): 89-92.
10. [10]
  Baoling Tian , Shujuan Li , Shulai Lei , Liangxu Lin , Wenyue Guo , Hao Ren . Structural insights of catalytic intermediates in dialumene based CO₂ capture: Evidences from theoretical resonance Raman spectra. Chinese Chemical Letters, 2021, 32(8): 2469-2473. doi: 10.1016/j.cclet.2021.02.011
11. [11]
  Lixia Yang , Chao Shi , Lin Li , Yi Li . High-throughput model-building and screening of zeolitic imidazolate frameworks for CO₂ capture from flue gas. Chinese Chemical Letters, 2020, 31(1): 227-230. doi: 10.1016/j.cclet.2019.04.025
12. [12]
  Dong Mei DU , Ai Ping FU , Zheng Yu ZHOU . Theoretical Study on the Structure and Vibrational Spectra for4-methyl-3-penten-2-one. Chinese Chemical Letters, 1999, 10(10): 835-838.
13. [13]
  Xiaokang Wang , Yutong Wang , Kebin Lu , Weifeng Jiang , Fangna Dai . A 3D Ba-MOF for selective adsorption of CO₂/CH₄ and CO₂/N₂. Chinese Chemical Letters, 2021, 32(3): 1169-1172. doi: 10.1016/j.cclet.2020.09.036
14. [14]
  Xiao-Xuan Guo , Zhao-Tian Cai , Yaseen Muhammad , Feng-Lei Zhang , Rui-Ping Wei , Li-Jing Gao , Guo-Min Xiao . Silver-anchored porous aromatic framework for efficient conversion of propargylic alcohols with CO₂ at ambient pressure. Chinese Chemical Letters, 2023, 34(4): 107740-1-107740-4. doi: 10.1016/j.cclet.2022.08.020
15. [15]
  Qing-Xia YAO , Miao-Miao TIAN , Yao WANG , Yu-Jie MENG , Jun WANG , Qing-Yuan YAO , Xin ZHOU , Hua YANG , Huai-Wei WANG , Yun-Wu LI , Jie ZHANG . A Robust, Water-stable, and Multifunctional Praseodymium-organic Framework Showing Permanent Porosity, CO₂ Adsorption Properties, and Selective Sensing of Fe³⁺ Ion. Chinese Journal of Structural Chemistry, 2020, 39(10): 1862-1870. doi: 10.14102/j.cnki.0254–5861.2011–2926
16. [16]
  FARMANZADEH Davood , AMIRAZAMI Abolfazl . Electric Field Dependence of (4, 0) Zigzag Model Single-Walled Carbon Nanotube. Acta Physico-Chimica Sinica, 2009, 25(11): 2343-2349. doi: 10.3866/PKU.WHXB20091105
17. [17]
  Yuting Sun , Shuang Wang , Dongxu Jiao , Fengyu Li , Siyao Qiu , Zhongxu Wang , Qinghai Cai , Jingxiang Zhao , Chenghua Sun . Two-dimensional Pt₂P₃ monolayer: A promising bifunctional electrocatalyst with different active sites for hydrogen evolution and CO₂ reduction. Chinese Chemical Letters, 2022, 33(8): 3987-3992. doi: 10.1016/j.cclet.2021.11.034
18. [18]
  Deng Lifeng , Bao Liping , Xu Jingcheng , Wang Ding , Wang Xianying . Highly sensitive acetone gas sensor based on ultra-low content bimetallic PtCu modified WO₃·H₂O hollow sphere. Chinese Chemical Letters, 2020, 31(8): 2041-2044. doi: 10.1016/j.cclet.2020.04.033
19. [19]
  Lei Zhang , Zhe-Ji Wang , Bo Ma , Xiang-Yang Li , Yu-Chi Dai , Guowen Hu , Yong Peng , Qiang Wang , Hao-Li Zhang . Covalent carbene modification of 2D black phosphorus. Chinese Chemical Letters, 2022, 33(10): 4640-4644. doi: 10.1016/j.cclet.2021.12.046
20. [20]
  Cheng Chang , Wei Chen , Ye Chen , Yonghua Chen , Yu Chen , Feng Ding , Chunhai Fan , Hong Jin Fan , Zhanxi Fan , Cheng Gong , Yongji Gong , Qiyuan He , Xun Hong , Sheng Hu , Weida Hu , Wei Huang , Yuan Huang , Wei Ji , Dehui Li , Lain-Jong Li , Qiang Li , Li Lin , Chongyi Ling , Minghua Liu , Nan Liu , Zhuang Liu , Kian Ping Loh , Jianmin Ma , Feng Miao , Hailin Peng , Mingfei Shao , Li Song , Shao Su , Shuo Sun , Chaoliang Tan , Zhiyong Tang , Dingsheng Wang , Huan Wang , Jinlan Wang , Xin Wang , Xinran Wang , Andrew T. S. Wee , Zhongming Wei , Yuen Wu , Zhong-Shuai Wu , Jie Xiong , Qihua Xiong , Weigao Xu , Peng Yin , Haibo Zeng , Zhiyuan Zeng , Tianyou Zhai , Han Zhang , Hui Zhang , Qichun Zhang , Tierui Zhang , Xiang Zhang , Li-Dong Zhao , Meiting Zhao , Weijie Zhao , Yunxuan Zhao , Kai-Ge Zhou , Xing Zhou , Yu Zhou , Hongwei Zhu , Hua Zhang , Zhongfan Liu . Recent Progress on Two-Dimensional Materials. Acta Physico-Chimica Sinica, 2021, 37(12): 2108017-0. doi: 10.3866/PKU.WHXB202108017

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A promising controllable CO₂ capture and separation materials for CO₂/CH₄/H₂ under electric field