Citation: Lijie Zhao, Yi Li, Guangyao Zhou, Shulai Lei, Jinli Tan, Liangxu Lin, Jiajun Wang. First-principles calculations of stability of graphene-like BC₃ monolayer and its high-performance potassium storage[J]. Chinese Chemical Letters, ;2021, 32(2): 900-905. doi: 10.1016/j.cclet.2020.07.016 shu

First-principles calculations of stability of graphene-like BC₃ monolayer and its high-performance potassium storage

Lijie Zhao ^a ,
Yi Li ^b ,
Guangyao Zhou ^a ,
Shulai Lei ^{c, *,} ,
Jinli Tan ^a ,
Liangxu Lin ^d ,
Jiajun Wang ^{a, *,}

a.
Tianjin Key Laboratory of Structure and Performance for Functional Molecules, College of Chemistry, Tianjin Normal University, Tianjin 300387, China
b.
Key Laboratory of Computer Vision and Systems (Ministry of Education), School of Computer Science and Engineering, Tianjin University of Technology, Tianjin 300384, China
c.
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
d.
ARC Centre of Excellence for Electromaterials Science, Intelligent Polymer Research Institute, Australia Institute for Innovative Materials (AIIM), Innovation Campus, University of Wollongong, Wollongong 2519, Australia

sllei@hbuas.edu.cn

hxxywjj@tjnu.edu.cn

Received Date: 3 June 2020
Revised Date: 6 July 2020
Accepted Date: 6 July 2020
Available Online: 8 July 2020

Figures(7)

With increasing demand for renewable energy, graphene-like BC₃ monolayer as high performance electrode materials for lithium and sodium batteries are drawing more attention recently. However, its structural stability, potassium storage properties and strain effect on adsorptionproperties of alkali metal ions have not been reported yet. In this work, phonon spectra, AIMD simulations and elastic constants of graphene-like BC₃ monolayer are investigated. Our results show that graphene-like BC₃ monolayer possesses excellent structural stability and the maximum theoretical potassium storage capacity can reach up to 1653 mAh/g with the corresponding open circuit voltages 0.66 V. Due to potassium atom can be effectively adsorbed at the most energetically favorable h-CC site with obvious charge transfer, making adsorbed graphene-like BC₃ monolayer change from semiconductor to metal which is really good for electrode utilization. Moreover, the migrations potassium atom on the graphene-like BC₃ monolayer is rather fast with the diffusion barriers as low as 0.12 eV, comparing lithium atom with a relatively large diffusion barrier of 0.46 eV. Additionally, the tensile strains applied on the graphene-like BC₃ monolayer have marginal effect on the adsorption and diffusion performances of lithium, sodium and potassium atoms.
- First-principle calculations,
- Storage capacity,
- BC₃ monolayer,
- Adsorption,
- Diffusion
1. [1]
  E. Pomerantseva, Y. Gogotsi, Nat. Energy 2 (2017) 17089. doi: 10.1038/nenergy.2017.89
2. [2]
  Y. Dong, S. Li, S. Hong, et al., Chin. Chem. Lett. 31 (2020) 635-642. doi: 10.1016/j.cclet.2019.08.021
3. [3]
  R. Rojaee, R. Shahbazian-Yassar, ACS Nano 14 (2020) 2628-2658. doi: 10.1021/acsnano.9b08396
4. [4]
  G. Harper, R. Sommerville, E. Kendrick, et al., Nature 575 (2019) 75-86. doi: 10.1038/s41586-019-1682-5
5. [5]
  F. Zhao, X. Zhao, B. Peng, et al., Chin. Chem. Lett. 29 (2018) 1692-1697. doi: 10.1016/j.cclet.2017.12.015
6. [6]
  J.B. Goodenough, K.S. Park, J. Am. Chem. Soc. 135 (2013) 1167-1176. doi: 10.1021/ja3091438
7. [7]
  X. Kong, J. Zhang, J. Huang, et al., Chin. Chem. Lett. 30 (2019) 771-774. doi: 10.1016/j.cclet.2018.10.006
8. [8]
  D. Larcher, J.M. Tarascon, Nat. Chem. 7 (2015) 19-29. doi: 10.1038/nchem.2085
9. [9]
  H. Tan, Y. Feng, X. Rui, et al., Small Methods 4 (2020) 1900563. doi: 10.1002/smtd.201900563
10. [10]
  Y.H. Zhu, X. Yang, D. Bao, et al., Joule 2 (2018) 736-746. doi: 10.1016/j.joule.2018.01.010
11. [11]
  Y. Wu, H.B. Huang, Y. Feng, et al., Adv. Mater. 31 (2019) 1901414. doi: 10.1002/adma.201901414
12. [12]
  Y.X. Wang, W.H. Lai, Y.X. Wang, et al., Angew. Chem. Int. Ed. 58 (2019) 18324-18337. doi: 10.1002/anie.201902552
13. [13]
  J. Xu, W. Wei, X. Zhang, et al., Chin. Chem. Lett. 30 (2019) 1341-1345. doi: 10.1016/j.cclet.2019.03.005
14. [14]
  Z. Yan, Q.W. Yang, Q. Wang, et al., Chin. Chem. Lett. 31 (2020) 583-588. doi: 10.1016/j.cclet.2019.11.002
15. [15]
  C. Vaalma, D. Buchholz, M. Weil, et al., Nat. Rev. Mater. 3 (2018) 18013. doi: 10.1038/natrevmats.2018.13
16. [16]
  B. Xu, S. Qi, F. Li, et al., Chin. Chem. Lett. 31 (2020) 217-222. doi: 10.1016/j.cclet.2019.10.009
17. [17]
  Y. Fang, X. Li, J. Li, et al., J. Mater. Chem. A 7 (2019) 25691-25711. doi: 10.1039/C9TA10487A
18. [18]
  J. Wang, M. Zhang, J. Meng, et al., RSC Adv. 7 (2017) 24446-24452. doi: 10.1039/C7RA01723E
19. [19]
  Y. Liu, X. Duan, Y. Huang, et al., Chem. Soc. Rev. 47 (2018) 6388-6409. doi: 10.1039/C8CS00318A
20. [20]
  J. Wang, X. Yang, J. Cao, et al., Comput. Mater. Sci. 150 (2018) 432-438. doi: 10.1016/j.commatsci.2018.04.049
21. [21]
  J. Pang, R.G. Mendes, A. Bachmatiuk, et al., Chem. Soc. Rev. 48 (2019) 72-133. doi: 10.1039/C8CS00324F
22. [22]
  J. Mei, T. Liao, L. Kou, et al., Adv. Mater. 29 (2017) 1700176. doi: 10.1002/adma.201700176
23. [23]
  Y. Shen, J. Liu, X. Li, et al., ACS Appl. Mater. Interfaces 11 (2019) 35661-35666. doi: 10.1021/acsami.9b09223
24. [24]
  A. Samad, A. Shafique, Y.H. Shin, Nanotechnology 28 (2017) 175401. doi: 10.1088/1361-6528/aa6536
25. [25]
  J. Zhu, H.N. Alshareef, U. Schwingenschlögl, Appl. Phys. Lett. 111 (2017) 043903. doi: 10.1063/1.4985694
26. [26]
  Y. Yu, J. Zhou, Z. Sun, Nanoscale 11 (2019) 23092-23104. doi: 10.1039/C9NR08217D
27. [27]
  Y. Wang, M. Zhou, L.C. Xu, et al., J. Power Sources 451 (2020) 227791. doi: 10.1016/j.jpowsour.2020.227791
28. [28]
  Q. Meng, A. Hu, C. Zhi, et al., Phys. Chem. Chem. Phys. 19 (2017) 29106-29113. doi: 10.1039/C7CP06171D
29. [29]
  H. Wang, M. Wu, X. Lei, et al., Nano Energy 49 (2018) 67-76. doi: 10.1016/j.nanoen.2018.04.038
30. [30]
  S. Qi, F. Li, J. Wang, et al., Carbon 141 (2019) 444-450. doi: 10.1016/j.carbon.2018.09.031
31. [31]
  J. Xu, J. Mahmood, Y. Dou, et al., Adv. Mater. 29 (2017) 1702007. doi: 10.1002/adma.201702007
32. [32]
  P. Bhauriyal, A. Mahata, B. Pathak, J. Phys. Chem. C 122 (2018) 2481-2489. doi: 10.1021/acs.jpcc.7b09433
33. [33]
  H.R. Jiang, W. Shyy, M. Liu, et al., J. Mater. Chem. A 5 (2017) 672-679. doi: 10.1039/C6TA09264K
34. [34]
  Y. Dong, W. Wei, X. Lv, et al., Appl. Surf. Sci. 479 (2019) 519-524. doi: 10.1016/j.apsusc.2019.02.123
35. [35]
  Z. Zhao, T. Yu, S. Zhang, et al., J. Mater. Chem. A 7 (2019) 405-411. doi: 10.1039/C8TA09155B
36. [36]
  P. Li, Z. Li, J. Yang, J. Phys. Chem. Lett. 9 (2018) 4852-4856. doi: 10.1021/acs.jpclett.8b02035
37. [37]
  H. Tanaka, Y. Kawamata, H. Simizu, et al., Solid State Commun. 136 (2005) 22-25. doi: 10.1016/j.ssc.2005.06.025
38. [38]
  S. Mehdi Aghaei, M.M. Monshi, I. Torres, et al., Appl. Surf. Sci. 427 (2018) 326-333. doi: 10.1016/j.apsusc.2017.08.048
39. [39]
  H. Zhang, Y. Liao, G. Yang, et al., ACS Omega 3 (2018) 10517-10525. doi: 10.1021/acsomega.8b01998
40. [40]
  C. Zhang, Y. Jiao, T. He, et al., J. Phys. Chem. Lett. 9 (2018) 858-862. doi: 10.1021/acs.jpclett.7b03449
41. [41]
  J. Song, Z. Xu, X. He, et al., Phys. Chem. Chem. Phys. 21 (2019) 12977-12985. doi: 10.1039/C9CP01943J
42. [42]
  S. Aydin, M. Şimşek, Int. J. Hydrogen Energy 44 (2019) 7354-7370. doi: 10.1016/j.ijhydene.2019.01.222
43. [43]
  B. Mortazavi, M. Shahrokhi, M. Raeisi, et al., Carbon 149 (2019) 733-742. doi: 10.1016/j.carbon.2019.04.084
44. [44]
  R.P. Joshi, B. Ozdemir, V. Barone, et al., J. Phys. Chem. Lett. 6 (2015) 2728-2732. doi: 10.1021/acs.jpclett.5b01110
45. [45]
  P.E. Blöchl, Phys. Rev. B 50 (1994) 17953. doi: 10.1103/PhysRevB.50.17953
46. [46]
  G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169. doi: 10.1103/PhysRevB.54.11169
47. [47]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. doi: 10.1103/PhysRevLett.77.3865
48. [48]
  S. Grimme, J. Comput. Chem. 27 (2006) 1787-1799. doi: 10.1002/jcc.20495
49. [49]
  H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188. doi: 10.1103/PhysRevB.13.5188
50. [50]
  G. Henkelman, B.P. Uberuaga, H. Jonsson, J. Chem. Phys. 113 (2000) 9901-9904. doi: 10.1063/1.1329672
51. [51]
  Y. Tang, H. Chai, H. Zhang, et al., Phys. Chem. Chem. Phys. 20 (2018) 14040-14052. doi: 10.1039/C8CP00772A
52. [52]
  J. Wang, Z. Guan, J. Huang, et al., J. Mater. Chem. A 2 (2014) 7960-7966. doi: 10.1039/C4TA00275J
53. [53]
  J. Guan, Z. Zhu, D. Tománek, Phys. Rev. Lett. 113 (2014) 046804. doi: 10.1103/PhysRevLett.113.046804
54. [54]
  J. Wang, X. Li, Y. You, et al., Nanotechnology 29 (2018) 365401. doi: 10.1088/1361-6528/aace20
55. [55]
  C. Lee, X. Wei, J.W. Kysar, et al., Science 321 (2008) 385-388. doi: 10.1126/science.1157996
56. [56]
  L. Song, L. Ci, H. Lu, et al., Nano Lett. 10 (2010) 3209-3215. doi: 10.1021/nl1022139
57. [57]
  R.C. Cooper, C. Lee, C.A. Marianetti, et al., Phys. Rev. B 87 (2013) 035423. doi: 10.1103/PhysRevB.87.035423
58. [58]
  L. Zhou, Z.F. Hou, B. Gao, et al., J. Mater. Chem. A Mater. Energy Sustain. 4 (2016) 13407-13413. doi: 10.1039/C6TA04350J
59. [59]
  H. Shu, F. Li, C. Hu, et al., Nanoscale 8 (2016) 2918-2926. doi: 10.1039/C5NR07909H
60. [60]
  S. Gong, Q. Wang, J. Phys. Chem. C 121 (2017) 24418-24424. doi: 10.1021/acs.jpcc.7b07583
61. [61]
  J. Zhu, A.N. Gandi, U. Schwingenschlögl, Adv. Theory Simul. 1 (2018) 1800017. doi: 10.1002/adts.201800017
62. [62]
  Y. Wang, Y. Li, J. Mater. Chem. A 8 (2020) 4274-4282. doi: 10.1039/C9TA11589G
63. [63]
  S. Lei, X. Chen, B. Xiao, et al., ACS Appl. Mater. Interfaces 11 (2019) 28830-28840. doi: 10.1021/acsami.9b07219
1. [1]
  Yue Li , Minghao Fan , Conghui Wang , Yanxun Li , Xiang Yu , Jun Ding , Lei Yan , Lele Qiu , Yongcai Zhang , Longlu Wang . 3D layer-by-layer amorphous MoS_x assembled from [Mo₃S₁₃]^2- clusters for efficient removal of tetracycline: Synergy of adsorption and photo-assisted PMS activation. Chinese Chemical Letters, 2024, 35(9): 109764-. doi: 10.1016/j.cclet.2024.109764
2. [2]
  Xiao-Hong Yi , Chong-Chen Wang . Metal-organic frameworks on 3D interconnected macroporous sponge foams for large-scale water decontamination: A mini review. Chinese Chemical Letters, 2024, 35(5): 109094-. doi: 10.1016/j.cclet.2023.109094
3. [3]
  Jiaxuan Wang , Tonghe Liu , Bingxiang Wang , Ziwei Li , Yuzhong Niu , Hou Chen , Ying Zhang . Synthesis of polyhydroxyl-capped PAMAM dendrimer/silica composites for the adsorption of aqueous Hg(II) and Ag(I). Chinese Chemical Letters, 2024, 35(12): 109900-. doi: 10.1016/j.cclet.2024.109900
4. [4]
  Fengxing Liang , Yongzheng Zhu , Nannan Wang , Meiping Zhu , Huibing He , Yanqiu Zhu , Peikang Shen , Jinliang Zhu . Recent advances in copper-based materials for robust lithium polysulfides adsorption and catalytic conversion. Chinese Chemical Letters, 2024, 35(11): 109461-. doi: 10.1016/j.cclet.2023.109461
5. [5]
  Congyan Liu , Xueyao Zhou , Fei Ye , Bin Jiang , Bo Liu . Confined electric field in nano-sized channels of ionic porous framework towards unique adsorption selectivity. Chinese Chemical Letters, 2025, 36(2): 109969-. doi: 10.1016/j.cclet.2024.109969
6. [6]
  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
7. [7]
  Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
8. [8]
  Chong Liu , Nanthi Bolan , Anushka Upamali Rajapaksha , Hailong Wang , Paramasivan Balasubramanian , Pengyan Zhang , Xuan Cuong Nguyen , Fayong Li . Critical review of biochar for the removal of emerging inorganic pollutants from wastewater. Chinese Chemical Letters, 2025, 36(2): 109960-. doi: 10.1016/j.cclet.2024.109960
9. [9]
  Linshan Peng , Qihang Peng , Tianxiang Jin , Zhirong Liu , Yong Qian . Highly efficient capture of thorium ion by citric acid-modified chitosan gels from aqueous solution. Chinese Chemical Letters, 2024, 35(5): 108891-. doi: 10.1016/j.cclet.2023.108891
10. [10]
  Haodong Wang , Xiaoxu Lai , Chi Chen , Pei Shi , Houzhao Wan , Hao Wang , Xingguang Chen , Dan Sun . Novel 2D bifunctional layered rare-earth hydroxides@GO catalyst as a functional interlayer for improved liquid-solid conversion of polysulfides in lithium-sulfur batteries. Chinese Chemical Letters, 2024, 35(5): 108473-. doi: 10.1016/j.cclet.2023.108473
11. [11]
  Dan Luo , Jinya Tian , Jianqiao Zhou , Xiaodong Chi . Anthracene-bridged "Texas-sized" box for the simultaneous detection and uptake of tryptophan. Chinese Chemical Letters, 2024, 35(9): 109444-. doi: 10.1016/j.cclet.2023.109444
12. [12]
  Mengyuan Li , Xitong Ren , Yanmei Gao , Mengyao Mu , Shiping Zhu , Shufang Tian , Minghua Lu . Constructing bifunctional magnetic porous poly(divinylbenzene) polymer for high-efficient removal and sensitive detection of bisphenols. Chinese Chemical Letters, 2024, 35(12): 109699-. doi: 10.1016/j.cclet.2024.109699
13. [13]
  Xudong Zhao , Yuxuan Wang , Xinxin Gao , Xinli Gao , Meihua Wang , Hongliang Huang , Baosheng Liu . Anchoring thiol-rich traps in 1D channel wall of metal-organic framework for efficient removal of mercury ions. Chinese Chemical Letters, 2025, 36(2): 109901-. doi: 10.1016/j.cclet.2024.109901
14. [14]
  Hong-Rui Li , Xia Kang , Rui Gao , Miao-Miao Shi , Bo Bi , Ze-Yu Chen , Jun-Min Yan . Interfacial interactions of Cu/MnOOH enhance ammonia synthesis from electrochemical nitrate reduction. Chinese Chemical Letters, 2025, 36(2): 109958-. doi: 10.1016/j.cclet.2024.109958
15. [15]
  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
16. [16]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
17. [17]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
18. [18]
  Ruiying Liu , Li Zhao , Baishan Liu , Jiayuan Yu , Yujie Wang , Wanqiang Yu , Di Xin , Chaoqiong Fang , Xuchuan Jiang , Riming Hu , Hong Liu , Weijia Zhou . Modulating pollutant adsorption and peroxymonosulfate activation sites on Co3O4@N,O doped-carbon shell for boosting catalytic degradation activity. Chinese Journal of Structural Chemistry, 2024, 43(8): 100332-100332. doi: 10.1016/j.cjsc.2023.100332
19. [19]
  Mingxin Song , Lijing Xie , Fangyuan Su , Zonglin Yi , Quangui Guo , Cheng-Meng Chen . New insights into the effect of hard carbons microstructure on the diffusion of sodium ions into closed pores. Chinese Chemical Letters, 2024, 35(6): 109266-. doi: 10.1016/j.cclet.2023.109266
20. [20]
  Yihan Zhou , Duo Gao , Yaying Wang , Li Liang , Qingyu Zhang , Wenwen Han , Jie Wang , Chunliu Zhu , Xinxin Zhang , Yong Gan . Worm-like micelles facilitate the intestinal mucus diffusion and drug accumulation for enhancing colorectal cancer therapy. Chinese Chemical Letters, 2024, 35(6): 108967-. doi: 10.1016/j.cclet.2023.108967

Get Citation

PDF

XML

Metrics

PDF Downloads(13)
Abstract views(1314)
HTML views(148)

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

First-principles calculations of stability of graphene-like BC3 monolayer and its high-performance potassium storage

Metrics

通讯作者: 陈斌, bchen63@163.com

First-principles calculations of stability of graphene-like BC₃ monolayer and its high-performance potassium storage