Citation: Wenxue Zhang, Jiating Hou, Min Bai, Cheng He, Jiuran Wen. Spontaneously enhanced visible-light-driven photocatalytic water splitting of type Ⅱ PG/AlAs₅ van der Waal heterostructure: A first-principles study[J]. Chinese Chemical Letters, ;2023, 34(12): 108270. doi: 10.1016/j.cclet.2023.108270 shu

Spontaneously enhanced visible-light-driven photocatalytic water splitting of type Ⅱ PG/AlAs₅ van der Waal heterostructure: A first-principles study

Wenxue Zhang ^a ,
Jiating Hou ^a ,
Min Bai ^a ,
Cheng He ^{b, *,} ,
Jiuran Wen ^{a, *,}

a.
School of Materials Science and Engineering, Chang'an University, Xi'an 710064, China
b.
State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, China

hecheng@mail.xjtu.edu.cn

Jiuranw@chd.edu.cn

Received Date: 10 January 2023
Revised Date: 7 February 2023
Accepted Date: 23 February 2023
Available Online: 2 March 2023

Figures(4)

To solve the problem of energy scarcity and widespread environmental contamination, it is necessary to design green and low-cost photocatalysts for water splitting. In this paper, a new penta-graphene/AlAs₅ (PG/AlAs₅) van der Waals (vdW) heterostructure is proposed and its performance for photocatalytic hydrolysis is calculated using the first-principles method. The findings suggest that the PG/AlAs₅ heterostructure belong to type-Ⅱ indirect semiconductor, and the edge position and band gap width of this heterostructure satisfy the requests of redox reaction. Furthermore, the oxidation reaction (OER) on the AlAs₅ side and the hydrogen evolution reaction (HER) on the PG side are thermodynamically spontaneous under different conditions. Surprisingly, the introduction of strain engineering has changed the position of the band edge and light absorption performance of PG/AlAs₅ heterostructure, which is powerful for the performance of photocatalytic water splitting. The PG/AlAs₅ vdW heterostructure exhibits well visible light absorption intensity without applying strain and biaxial strain of 2%. In conclusion, the findings suggest that the PG/AlAs₅ vdW heterostructure is a prospecting catalyst for visible-light hydrolysis.
- PG/AlAs₅ vdW heterostructure,
- Type-Ⅱ semiconductor,
- Water splitting,
- Density functional theory,
- Visible photocatalysis
1. [1]
  T. Hisatomi, K. Domen, Nat. Catal. 2 (2019) 387–399. doi: 10.1038/s41929-019-0242-6
2. [2]
  W.X. Zhang, Y. Yin, C. He, J. Phys. Chem. Lett. 12 (2021) 5064–5075. doi: 10.1021/acs.jpclett.1c01023
3. [3]
  H. Lv, H. Guo, K. Guo, et al., Chin. Chem. Lett. 32 (2021) 2841–2845. doi: 10.1016/j.cclet.2021.02.032
4. [4]
  Z. Liang, H. Guo, H. Lei, R. Cao, Chin. Chem. Lett. 33 (2022) 3999–4002. doi: 10.1016/j.cclet.2021.11.055
5. [5]
  F. Mu, B. Dai, W. Zhao, Chin. Chem. Lett. 31 (2020) 1773–1781. doi: 10.1016/j.cclet.2019.12.015
6. [6]
  G. Wei, K. Du, X. Zhao, et al., Chin. Chem. Lett. 31 (2020) 2641–2644. doi: 10.1016/j.cclet.2020.02.029
7. [7]
  Q. Zhang, Y. Wang, Y. Wang, et al., Chin. Chem. Lett. 32 (2021) 3807–3810. doi: 10.1016/j.cclet.2021.04.048
8. [8]
  F. Yu, L. Wang, Q. Xing, et al., Chin. Chem. Lett. 31 (2020) 1648–1653. doi: 10.1016/j.cclet.2019.08.020
9. [9]
  X. Li, H. Lei, L. Xie, et al., Acc. Chem. Res. 55 (2022) 878–892. doi: 10.1021/acs.accounts.1c00753
10. [10]
  C. He, J.H. Zhang, W.X. Zhang, T.T. Li, J. Phys. Chem. Lett. 10 (2019) 3122–3128. doi: 10.1021/acs.jpclett.9b00909
11. [11]
  Y. Liu, M. Zhang, C. -. H. Tung, ACS Catal. 6 (2016) 8389–8394. doi: 10.1021/acscatal.6b03076
12. [12]
  X. Yang, H. Sun, G. Li, et al., Appl. Catal. B 294 (2021) 120252. doi: 10.1016/j.apcatb.2021.120252
13. [13]
  Y. -. C. Chang, Y. -. W. Lin, M. -. Y. Lu, Mater. Chem. Phys. 266 (2021) 124560. doi: 10.1016/j.matchemphys.2021.124560
14. [14]
  N. Zhang, L. Yan, Y. Lu, et al., Chin. Chem. Lett. 31 (2020) 2071–2076. doi: 10.1016/j.cclet.2019.12.014
15. [15]
  J.F. de Brito, F. Tavella, C. Genovese, et al., Appl. Catal. B 224 (2018) 136–145. doi: 10.1016/j.apcatb.2017.09.071
16. [16]
  Z. Wang, L. Zhang, T.U. Schülli, et al., Angew. Chem. 131 (2019) 17768–17773. doi: 10.1002/ange.201909182
17. [17]
  R. Zhang, L. Zhang, Q. Zheng, et al., J. Phys. Chem. Lett. 9 (2018) 5419–5424. doi: 10.1021/acs.jpclett.8b02369
18. [18]
  S. Ye, R. Wang, M.Z. Wu, Y.P. Yuan, Appl. Surf. Sci. 358 (2015) 15–27. doi: 10.1016/j.apsusc.2015.08.173
19. [19]
  A. Shavorskiy, X. Ye, O. Karslioglu, et al., J. Phys. Chem. Lett. 8 (2017) 5579–5586. doi: 10.1021/acs.jpclett.7b02548
20. [20]
  X. Gao, Y. Zhou, Y. Tan, et al., Appl. Surf. Sci. 492 (2019) 8–15. doi: 10.1016/j.apsusc.2019.06.050
21. [21]
  W. Shi, Z. Wang, J. Phys. Condens. Matter 30 (2018) 215301. doi: 10.1088/1361-648x/aabd59
22. [22]
  W. Zhang, H. Ma, T. Li, C. He, Chin. Chem. Lett. 33 (2022) 3726–3732. doi: 10.1016/j.cclet.2021.11.002
23. [23]
  S. Guo, Y. Yu, Q. Zhang, Chin. Chem. Lett. 28 (2017) 2169–2170. doi: 10.1016/j.cclet.2017.11.047
24. [24]
  G. Liu, J. Zhou, W. Zhao, et al., Chin. Chem. Lett. 31 (2020) 1966–1969. doi: 10.1016/j.cclet.2019.12.023
25. [25]
  K.S. Novoselov, A.K. Geim, S.V. Morozov, Sci. 306 (2004) 666–669. doi: 10.1126/science.1102896
26. [26]
  J. Hu, W. Duan, H. He, et al., J. Mater. Chem. C 7 (2019) 7798–7805. doi: 10.1039/c9tc01873e
27. [27]
  J. Zhang, Y. Sun, J. Zhu, et al., Adv. Sci. 5 (2018) 180375.
28. [28]
  D. Yan, Y. Li, J. Huo, et al., Adv. Mater. 29 (2017) 1606459. doi: 10.1002/adma.201606459
29. [29]
  I.C. Hou, Q. Sun, K. Eimre, et al., J. Am. Chem. Soc. 142 (2020) 10291–10296. doi: 10.1021/jacs.0c03635
30. [30]
  S. Zhang, J. Zhou, Q. Wang, et al., Proc. Natl. Acad. Sci. U.S.A. 112 (2015) 2372–2377. doi: 10.1073/pnas.1416591112
31. [31]
  Y. Wang, F. He, L. Chen, et al., Chin. Chem. Lett. 31 (2020) 2668–2672. doi: 10.1016/j.cclet.2020.08.003
32. [32]
  S. Sun, H. Ding, L. Mei, et al., Chin. Chem. Lett. 31 (2020) 2287–2294. doi: 10.1016/j.cclet.2020.03.026
33. [33]
  K. Chen, S. Deng, Y. Lu, Chin. Chem. Lett. 32 (2021) 765–769. doi: 10.1016/j.cclet.2020.05.030
34. [34]
  W. Zhang, S. Xi, Y. Liang, C. He, Appl. Surf. Sci. 608 (2022) 155106.
35. [35]
  F. Lu, H. Wang, M. Zeng, iScience 25 (2022) 103835. doi: 10.1016/j.isci.2022.103835
36. [36]
  R. Gao, Y. Gao, Phys Status Solidi Rapid Res Lett 11 (2017) 1600412. doi: 10.1002/pssr.201600412
37. [37]
  P.Q. Liu, J.L. Reno, I. Brener, 2017 Conference on Lasers and Electro-Optics (CLEO), 2017, pp. 1–2.
38. [38]
  C. Zhu, R. Yang, Q. Wei, D. Zhang, Chinese J. Phys. 56 (2018) 2119–2128. doi: 10.1016/j.cjph.2018.09.010
39. [39]
  M.D. Efremov, V.A. Volodin, V.V. Preobrazhenskii, et al., J. Exp. Theor. Phys. Lett. 70 (1999) 75–81. doi: 10.1134/1.568133
40. [40]
  W. Sheng, Y. Xu, M. Liu, et al., Phys. Chem. Chem. Phys. 22 (2020) 21436–21444. doi: 10.1039/d0cp03831h
41. [41]
  G. Wang, Z. Li, W. Wu, et al., Phys. Chem. Chem. Phys. 22 (2020) 24446–24454. doi: 10.1039/d0cp03925j
42. [42]
  Z. Cui, K. Ren, Y. Zhao, Appl. Surf. Sci. 492 (2019) 513–519. doi: 10.1016/j.apsusc.2019.06.207
43. [43]
  S. Han, Y. Li, Z. Wang, Physica E Low Dimens. Syst. Nanostruct. 134 (2021) 114869. doi: 10.1016/j.physe.2021.114869
44. [44]
  M. Xie, Y. Li, X. Liu, X. a. Li, Appl. Surf. Sci. 591 (2022) 153198. doi: 10.1016/j.apsusc.2022.153198
45. [45]
  S. Han, Y. Li, J. Chai, Z. Wang, Phys. Chem. Chem. Phys. 22 (2020) 8565–8571. doi: 10.1039/d0cp00139b
46. [46]
  J.P. Perdew, J.A. Chevary, S.H. Vosko, Phys. Rev., B Condens. Matter 46 (1992) 6671–6687. doi: 10.1103/PhysRevB.46.6671
47. [47]
  J.A. White, D.M. Bird, Phys. Rev. B: Condens. Matter 50 (1994) 4954–4957. doi: 10.1103/PhysRevB.50.4954
48. [48]
  M. Ernzerhof, G.E. Scuseria, J. Chem. Phys. 110 (1999) 5029–5036. doi: 10.1063/1.478401
49. [49]
  J. Heyd, G.E. Scuseria, M. Ernzerhof, J. Chem. Phys. 118 (2003) 8207–8215. doi: 10.1063/1.1564060
50. [50]
  P. Umari, G. Stenuit, S. Baroni, J. Phys. Chem. Lett. 79 (2009) 201104. doi: 10.1103/PhysRevB.79.201104
51. [51]
  E.E. Salpeter, H.A. Bethe, Phys. Rev. Lett. 84 (1951) 1232–1242.
52. [52]
  G.P. Chen, V.K. Voora, M.M. Agee, Annu. Rev. Phys. Chem. 68 (2017) 421–445. doi: 10.1146/annurev-physchem-040215-112308
53. [53]
  S. Grimme, J. Comput. Chem. 27 (2006) 1787–1799. doi: 10.1002/jcc.20495
54. [54]
  H.L. Cui, S.J. Lv, L.B. Li, Adv Mat Res 403-408 (2011) 84–87.
55. [55]
  S. Liu, B. Liu, X. Shi, Sci. Rep. 7 (2017) 2404. doi: 10.1038/s41598-017-02011-9
56. [56]
  C. He, F. Han, W. Zhang, Chin. Chem. Lett. 33 (2022) 404–409. doi: 10.1016/j.cclet.2021.07.010
57. [57]
  K. Ren, J. Yu, W. Tang, J. Alloys Compd. 812 (2020) 152049. doi: 10.1016/j.jallcom.2019.152049
58. [58]
  H. Wang, H. Yuan, S. Sae Hong, et al., Chem. Soc. Rev. 44 (2015) 2664–2680. doi: 10.1039/C4CS00287C
59. [59]
  Y. Yu, J. Zhou, Z. Sun, Adv. Funct. Mater. 30 (2020) 2000570. doi: 10.1002/adfm.202000570
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沈阳化工大学材料科学与工程学院沈阳 110142

Spontaneously enhanced visible-light-driven photocatalytic water splitting of type Ⅱ PG/AlAs5 van der Waal heterostructure: A first-principles study

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通讯作者: 陈斌, bchen63@163.com

Spontaneously enhanced visible-light-driven photocatalytic water splitting of type Ⅱ PG/AlAs₅ van der Waal heterostructure: A first-principles study