Citation: Cheng Luo, Qing Long, Bei Cheng, Bicheng Zhu, Linxi Wang. A DFT Study on S-Scheme Heterojunction Consisting of Pt Single Atom Loaded G-C₃N₄ and BiOCl for Photocatalytic CO₂ Reduction[J]. Acta Physico-Chimica Sinica, ;2023, 39(6): 221202. doi: 10.3866/PKU.WHXB202212026 shu

A DFT Study on S-Scheme Heterojunction Consisting of Pt Single Atom Loaded G-C₃N₄ and BiOCl for Photocatalytic CO₂ Reduction

Cheng Luo ¹ ,
Qing Long ¹ ,
Bei Cheng ¹ ,
Bicheng Zhu ^2,, ,
Linxi Wang ^2,,

1.
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China
2.
Laboratory of Solar Fuel, Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430078, China

Corresponding author: Bicheng Zhu, zhubicheng1991@163.com Linxi Wang, linxiwang91@126.com
Received Date: 16 December 2022
Revised Date: 10 January 2023
Accepted Date: 11 January 2023
Available Online: 16 January 2023
Fund Project: the National Key Research and Development Program of China 2022YFB3803600the National Key Research and Development Program of China 2022YFE0115900National Natural Science Foundation of China 22238009National Natural Science Foundation of China 51932007National Natural Science Foundation of China 52173065National Natural Science Foundation of China 21905219National Natural Science Foundation of China 22208332National Natural Science Foundation of China 22278324Natural Science Foundation of Hubei Province of China 2022CFA001China Postdoctoral Science Foundation 2022M710137Innovative Research Funds of SKLWUT, China 2022-CL-A1-01

Photocatalytic CO₂ reduction to renewable hydrocarbon fuels provides a feasible protocol for alleviating the greenhouse effect and addressing energy shortage. However, the CO₂ reduction activity of a single-component photocatalyst is very low because of two problems. One is the fast recombination of photogenerated charge carriers, which leads to low photon efficiency, while the other is the large energy barrier to CO₂ activation. There have been considerable research efforts to develop photocatalysts with improved CO₂ reduction performance. For example, step-scheme (S-scheme) heterojunctions have been developed to improve charge carrier separation and enhance the redox abilities of photocatalysts. Single-atom metals have also been applied cocatalysts to optimize the reaction thermodynamics. Thus, the synergy between S-scheme heterojunctions and single-atom metal cocatalysts is anticipated to promote both charge carrier transfer and CO₂ reduction reaction processes. In this study, a Pt-C₃N₄/BiOCl heterojunction photocatalyst is modeled, composed of single-atom Pt-loaded g-C₃N₄ and BiOCl, and its photocatalytic properties are studied using density functional theory calculations. Its structure and electronic property are explored, and the process of CO₂ conversion is also simulated. The charge density difference results show that electrons in g-C₃N₄ are transferred to BiOCl owing to the higher Fermi level of g-C₃N₄ than that of BiOCl. Therefore, an interfacial electric field from g-C₃N₄ to BiOCl is established at the g-C₃N₄/BiOCl interface. Under light irradiation, charge carrier transfer in the g-C₃N₄/BiOCl composite is consistent with the S-scheme mechanism. Specifically, the photogenerated electrons in the CB of BiOCl recombine with the photogenerated holes in the VB of g-C₃N₄, while the photogenerated electrons in the CB of g-C₃N₄ and the photogenerated holes in the VB of BiOCl are retained. After the loading of Pt atom at each sixfold cavity of g-C₃N₄, the work function of g-C₃N₄ decreases, thereby enlarging the difference between the Fermi levels of the two semiconductors. Consequently, more electrons are transferred from Pt-C₃N₄ to BiOCl, and the strength of the interfacial electric field is increased. This enhanced electric field is beneficial to the S-scheme charge transfer in Pt-C₃N₄/BiOCl heterojunctions. Besides, based on the calculated variation in reaction energy, the rate-limiting step involved in CO₂ reduction on g-C₃N₄/BiOCl heterojunction is the hydrogenation of CO₂ to COOH, which has an energy barrier of 1.13 eV. After Pt loading, the hydrogenation of CO to HCO is the rate-limiting step and the corresponding energy increase is 0.71 eV. These results manifest that the introduction of Pt single-atom cocatalysts improves the CO₂ reduction performance of g-C₃N₄/BiOCl S-scheme photocatalysts by strengthening the interfacial electric field and reducing the energy barrier. This study provides guidance for constructing metal-atom-incorporated S-scheme heterojunction photocatalysts to realize efficient CO₂ reduction.
- Step-scheme heterojunction,
- Density functional theory,
- Photocatalytic CO₂ reduction,
- Single-atom Pt,
- Carbon nitride,
- Bismuth oxychloride,
- Internal electric field
1. [1]
  Wang, S.; Tountas, A. A.; Pan, W.; Zhao, J.; He, L.; Sun, W.; Yang, D.; Ozin, G. A. Small 2021, 17, 2007025. doi: 10.1002/smll.202007025 doi: 10.1002/smll.202007025
2. [2]
  Usubharatana, P.; McMartin, D.; Veawab, A.; Tontiwachwuthikul, P. Ind. Eng. Chem. Res. 2006, 45, 2558. doi: 10.1021/ie0505763 doi: 10.1021/ie0505763
3. [3]
  Wen, J.; Xie, J.; Chen, X.; Li, X. Appl. Surf. Sci. 2017, 391, 72. doi: 10.1016/j.apsusc.2016.07.030 doi: 10.1016/j.apsusc.2016.07.030
4. [4]
  Wu, S.; Li, X.; Tian, Y.; Lin, Y.; Hu, Y. H. Chem. Eng. J. 2021, 406, 126747. doi: 10.1016/j.cej.2020.126747 doi: 10.1016/j.cej.2020.126747
5. [5]
  He, B.; Wang, Z.; Xiao, P.; Chen, T.; Yu, J.; Zhang, L. Adv. Mater. 2022, 34, 2203225. doi: 10.1002/adma.202203225 doi: 10.1002/adma.202203225
6. [6]
  Wang, Q.; Wang, G.; Wang, J.; Li, J.; Wang, K.; Zhou, S.; Su, Y. Adv. Sustain. Syst. 2022, 6, 2200027. doi: 10.1002/adsu.202200027 doi: 10.1002/adsu.202200027
7. [7]
  Ong, C. B.; Ng, L. Y.; Mohammad, A. W. Renew. Sust. Energ. Rev. 2018, 81, 536. doi: 10.1016/j.rser.2017.08.020 doi: 10.1016/j.rser.2017.08.020
8. [8]
  Sayed, M.; Xu, F.; Kuang, P.; Low, J.; Wang, S.; Zhang, L.; Yu, J. Nat. Commun. 2021, 12, 4936. doi: 10.1038/s41467-021-25007-6 doi: 10.1038/s41467-021-25007-6
9. [9]
  Wageh, S.; Al-Hartomy, O. A.; Alotaibi, M. F.; Liu, L. -J. Rare Met. 2022, 41, 1077. doi: 10.1007/s12598-021-01902-1 doi: 10.1007/s12598-021-01902-1
10. [10]
  He, F.; Meng, A.; Cheng, B.; Ho, W.; Yu, J. Chin. J. Catal. 2020, 41, 9. doi: 10.1016/s1872-2067(19)63382-6 doi: 10.1016/s1872-2067(19)63382-6
11. [11]
  Ke, Z.; Zheng, Y.; Zhang, J.; Zhang, G.; Wu, H.; Xu, X.; Zhou, W.; Zhu, X. Ceram. Int. 2020, 46, 20138. doi: 10.1016/j.ceramint.2020.05.089 doi: 10.1016/j.ceramint.2020.05.089
12. [12]
  Yang, M.; Li, J.; Ke, G.; Liu, B.; Dong, F.; Yang, L.; He, H.; Zhou, Y. J. Energy Chem. 2021, 56, 37. doi: 10.1016/j.jechem.2020.07.059 doi: 10.1016/j.jechem.2020.07.059
13. [13]
  Zhu, B.; Hong, X.; Tang, L.; Liu, Q.; Tang, H. Acta Phys. -Chim. Sin. 2022, 38, 2111008.
14. [14]
  Wang, J.; Cheng, H.; Wei, D.; Li, Z. Chin. J. Catal. 2022, 43, 2606. doi: 10.1016/S1872-2067(22)64091-9 doi: 10.1016/S1872-2067(22)64091-9
15. [15]
  Zhao, Z.; Li, X.; Dai, K.; Zhang, J.; Dawson, G. J. Mater. Sci. Technol. 2022, 117, 109. doi: 10.1016/j.jmst.2021.11.046 doi: 10.1016/j.jmst.2021.11.046
16. [16]
  Wang, Z.; Cheng, B.; Zhang, L.; Yu, J.; Tan, H. Solar RRL 2022, 6, 2100587. doi: 10.1002/solr.202100587 doi: 10.1002/solr.202100587
17. [17]
  Wageh, S.; Al-Ghamdi, A. A.; Liu, L. Acta Phys. -Chim. Sin. 2021, 37, 2010024.
18. [18]
  Wang, Z.; Cheng, B.; Zhang, L.; Yu, J.; Li, Y.; Wageh, S.; Al-Ghamdi, A. A. Chin. J. Catal. 2022, 43, 1657. doi: 10.1016/S1872-2067(21)64010-X doi: 10.1016/S1872-2067(21)64010-X
19. [19]
  Bie, C.; Cheng, B.; Ho, W.; Li, Y.; Macyk, W.; Ghasemi, J. B.; Yu, J. Green Chem. 2022, 24, 5739. doi: 10.1039/D2GC01684B doi: 10.1039/D2GC01684B
20. [20]
  Sayed, M.; Yu, J.; Liu, G.; Jaroniec, M. Chem. Rev. 2022, 122, 10484. doi: 10.1021/acs.chemrev.1c00473 doi: 10.1021/acs.chemrev.1c00473
21. [21]
  Silva, A. M.; Rojas, M. I. Comput. Theor. Chem. 2016, 1098, 41. doi: 10.1016/j.comptc.2016.11.004 doi: 10.1016/j.comptc.2016.11.004
22. [22]
  Xu, Y.; Gao, S. -P. Int. J. Hydrog. Energy 2012, 37, 11072. doi: 10.1016/j.ijhydene.2012.04.138 doi: 10.1016/j.ijhydene.2012.04.138
23. [23]
  Wang, L.; Fei, X.; Zhang, L.; Yu, J.; Cheng, B.; Ma, Y. J. Mater. Sci. Technol. 2022, 112, 1. doi: 10.1016/j.jmst.2021.10.016 doi: 10.1016/j.jmst.2021.10.016
24. [24]
  Niu, P.; Zhang, L.; Liu, G.; Cheng, H. -M. Adv. Funct. Mater. 2012, 22, 4763. doi: 10.1002/adfm.201200922 doi: 10.1002/adfm.201200922
25. [25]
  Li, Y.; Ho, W.; Lv, K.; Zhu, B.; Lee, S. C. Appl. Surf. Sci. 2018, 430, 380. doi: 10.1016/j.apsusc.2017.06.054 doi: 10.1016/j.apsusc.2017.06.054
26. [26]
  Liu, B.; Bie, C.; Zhang, Y.; Wang, L.; Li, Y.; Yu, J. Langmuir 2021, 37, 14114. doi: 10.1021/acs.langmuir.1c02360 doi: 10.1021/acs.langmuir.1c02360
27. [27]
  Wang, Z.; Xu, J.; Zhou, H.; Zhang, X. Rare Met. 2019, 38, 459. doi: 10.1007/s12598-019-01222-5 doi: 10.1007/s12598-019-01222-5
28. [28]
  Zhu, B.; Cheng, B.; Fan, J.; Ho, W.; Yu, J. Small Struct. 2021, 2, 2100086. doi: 10.1002/sstr.202100086 doi: 10.1002/sstr.202100086
29. [29]
  Nguyen, V. -H.; Singh, P.; Sudhaik, A.; Raizada, P.; Le, Q. V.; Helmy, E. T. Mater. Lett. 2022, 313, 131781. doi: 10.1016/j.matlet.2022.131781 doi: 10.1016/j.matlet.2022.131781
30. [30]
  Shen, R.; Hao, L.; Chen, Q.; Zheng, Q.; Zhang, P.; Li, X. Acta Phys. -Chim. Sin. 2022, 38, 2110014.
31. [31]
  Zhang, L.; Zhang, J.; Yu, H.; Yu, J. Adv. Mater. 2022, 34, 2107668. doi: 10.1002/adma.202107668 doi: 10.1002/adma.202107668
32. [32]
  Li, Y.; Xia, Z.; Yang, Q.; Wang, L.; Xing, Y. J. Mater. Sci. Technol. 2022, 125, 128. doi: 10.1016/j.jmst.2022.02.035 doi: 10.1016/j.jmst.2022.02.035
33. [33]
  Zhao, X.; Xu, M.; Song, X.; Zhou, W.; Liu, X.; Huo, P. Chin. J. Catal. 2022, 43, 2625. doi: 10.1016/S1872-2067(22)64115-9 doi: 10.1016/S1872-2067(22)64115-9
34. [34]
  Tahir, M.; Tahir, B. J. Mater. Sci. Technol. 2022, 106, 195. doi: 10.1016/j.jmst.2021.08.019 doi: 10.1016/j.jmst.2021.08.019
35. [35]
  Ali Khan, A.; Tahir, M. ACS Appl. Energy Mater. 2022, 5, 784. doi: 10.1021/acsaem.1c03266 doi: 10.1021/acsaem.1c03266
36. [36]
  Meng, A.; Cheng, B.; Tan, H.; Fan, J.; Su, C.; Yu, J. Appl. Catal. B 2021, 289, 120039. doi: 10.1016/j.apcatb.2021.120039 doi: 10.1016/j.apcatb.2021.120039
37. [37]
  Wang, G.; Quan, Y.; Yang, K.; Jin, Z. J. Mater. Sci. Technol. 2022, 121, 28. doi: 10.1016/j.jmst.2021.11.073 doi: 10.1016/j.jmst.2021.11.073
38. [38]
  Jin, Z.; Li, H.; Li, J. Chin. J. Catal. 2022, 43, 303. doi: 10.1016/S1872-2067(21)63818-4 doi: 10.1016/S1872-2067(21)63818-4
39. [39]
  Sayed, M.; Zhu, B.; Kuang, P.; Liu, X.; Cheng, B.; Ghamdi, A. A. A.; Wageh, S.; Zhang, L.; Yu, J. Adv. Sustainable Syst. 2022, 6, 2100264. doi: 10.1002/adsu.202100264 doi: 10.1002/adsu.202100264
40. [40]
  Chen, Y.; Wang, F.; Cao, Y.; Zhang, F.; Zou, Y.; Huang, Z.; Ye, L.; Zhou, Y. ACS Appl. Energy Mater. 2020, 3, 4610. doi: 10.1021/acsaem.0c00273 doi: 10.1021/acsaem.0c00273
41. [41]
  Qi, S.; Liu, X.; Zhang, R.; Zhang, Y.; Xu, H. Inorg. Chem. Commun. 2021, 133, 108907. doi: 10.1016/j.inoche.2021.108907 doi: 10.1016/j.inoche.2021.108907
42. [42]
  Zhang, R.; Niu, S.; Xiang, J.; Zheng, J.; Jiang, Z.; Guo, C. Sep. Purif. Technol. 2021, 261, 118258. doi: 10.1016/j.seppur.2020.118258 doi: 10.1016/j.seppur.2020.118258
43. [43]
  Yang, Q.; Li, R.; Wei, S.; Yang, R. Appl. Surf. Sci. 2022, 572, 151525. doi: 10.1016/j.apsusc.2021.151525 doi: 10.1016/j.apsusc.2021.151525
44. [44]
  Cai, J.; Maimaitizi, H.; Okitsu, K.; Tursun, Y.; Abulizi, A. Int. J. Energy Res. 2022, 46, 12147. doi: 10.1002/er.7978 doi: 10.1002/er.7978
45. [45]
  Fu, J.; Zhu, L.; Jiang, K.; Liu, K.; Wang, Z.; Qiu, X.; Li, H.; Hu, J.; Pan, H.; Lu, Y.; Chan, T.; Liu, M. Chem. Eng. J. 2021, 415, 128982. doi: 10.1016/j.cej.2021.128982 doi: 10.1016/j.cej.2021.128982
46. [46]
  Azofra, L. M.; MacFarlane, D. R.; Sun, C. Phys. Chem. Chem. Phys. 2016, 18, 18507. doi: 10.1039/C6CP02453J doi: 10.1039/C6CP02453J
47. [47]
  Xia, Y.; Sayed, M.; Zhang, L.; Cheng, B.; Yu, J. Chem Catal. 2021, 1, 1173. doi: 10.1016/j.checat.2021.08.009 doi: 10.1016/j.checat.2021.08.009
48. [48]
  Ao, C.; Feng, B.; Qian, S.; Wang, L.; Zhao, W.; Zhai, Y.; Zhang, L. J. CO₂ Util. 2020, 36, 116. doi: 10.1016/j.jcou.2019.11.007 doi: 10.1016/j.jcou.2019.11.007
49. [49]
  Li, Y.; Li, B.; Zhang, D.; Cheng, L.; Xiang, Q. ACS Nano 2020, 14, 10552. doi: 10.1021/acsnano.0c04544 doi: 10.1021/acsnano.0c04544
50. [50]
  Yao, W.; Zhang, J.; Wang, Y.; Ren, F. Appl. Surf. Sci. 2018, 435, 1351. doi: 10.1016/j.apsusc.2017.11.259 doi: 10.1016/j.apsusc.2017.11.259
51. [51]
  Wang, M.; Tan, G.; Feng, S.; Dang, M.; Wang, Y.; Zhang, B.; Ren, H.; Lv, L.; Xia, A.; Liu, W.; et al. J. Hazard. Mater. 2021, 408, 124897. doi: 10.1016/j.jhazmat.2020.124897 doi: 10.1016/j.jhazmat.2020.124897
52. [52]
  Zhu, B.; Zhang, L.; Cheng, B.; Yu, Y.; Yu, J. Chin. J. Catal. 2021, 42, 115. doi: 10.1016/s1872-2067(20)63598-7 doi: 10.1016/s1872-2067(20)63598-7
53. [53]
  Fei, X.; Tan, H.; Cheng, B.; Zhu, B.; Zhang, L. Acta Phys. -Chim. Sin. 2021, 37, 2010027.
54. [54]
  Zhu, B.; Tan, H.; Fan, J.; Cheng, B.; Yu, J.; Ho, W. J. Materiomics 2021, 7, 988. doi: 10.1016/j.jmat.2021.02.015 doi: 10.1016/j.jmat.2021.02.015
55. [55]
  Zhu, Z.; Tang, X.; Wang, T.; Fan, W.; Liu, Z.; Li, C.; Huo, P.; Yan, Y. Appl. Catal. B 2019, 241, 319. doi: 10.1016/j.apcatb.2018.09.009 doi: 10.1016/j.apcatb.2018.09.009
56. [56]
  Gao, G.; Jiao, Y.; Waclawik, E. R.; Du, A. J. Am. Chem. Soc. 2016, 138, 6292. doi: 10.1021/jacs.6b02692 doi: 10.1021/jacs.6b02692
57. [57]
  Wang, Y.; Liu, J.; Yu, M.; Zhong, J.; Zhou, Q.; Qiu, J.; Zhang, X. Acta Phys. -Chim. Sin. 2021, 37, 2006030.
58. [58]
  Yuan, Y.; Guo, R.; Hong, L.; Lin, Z.; Ji, X.; Pan, W. Chemosphere 2022, 287, 132241. doi: 10.1016/j.chemosphere.2021.132241 doi: 10.1016/j.chemosphere.2021.132241
59. [59]
  Meng, A.; Zhou, S.; Wen, D.; Han, P.; Su, Y. Chin. J. Catal. 2022, 43, 2548. doi: 10.1016/S1872-2067(22)64111-1 doi: 10.1016/S1872-2067(22)64111-1
60. [60]
  Sun, H.; Tian, Z.; Zhou, G.; Zhang, J.; Li, P. Appl. Surf. Sci. 2019, 469, 125. doi: 10.1016/j.apsusc.2018.11.006 doi: 10.1016/j.apsusc.2018.11.006
61. [61]
  Shi, S.; Gondal, M. A.; Al-Saadi, A. A.; Fajgar, R.; Kupcik, J.; Chang, X.; Shen, K.; Xu, Q.; Seddigi, Z. S. J. Colloid Interface Sci. 2014, 416, 212. doi: 10.1016/j.jcis.2013.10.052 doi: 10.1016/j.jcis.2013.10.052
62. [62]
  Wang, X.; Wang, Q.; Li, F.; Yang, W.; Zhao, Y.; Hao, Y.; Liu, S. Chem. Eng. J. 2013, 234, 361. doi: 10.1016/j.cej.2013.08.112 doi: 10.1016/j.cej.2013.08.112
63. [63]
  He, R.; Xu, D.; Li, X. J. Mater. Sci. Technol. 2023, 138, 256. doi: 10.1016/j.jmst.2022.09.002 doi: 10.1016/j.jmst.2022.09.002
64. [64]
  Wageh, S.; Al-Ghamdi, A. A.; Jafer, R.; Li, X.; Zhang, P. Chin. J. Catal. 2021, 42, 667. doi: 10.1016/S1872-2067(20)63705-6 doi: 10.1016/S1872-2067(20)63705-6
65. [65]
  Zhu, B.; Zhang, L.; Cheng, B.; Yu, J. Appl. Catal. B 2018, 224, 983. doi: 10.1016/j.apcatb.2017.11.025 doi: 10.1016/j.apcatb.2017.11.025
66. [66]
  Zhu, B.; Zhang, L.; Xu, D.; Cheng, B.; Yu, J. J. CO₂ Util. 2017, 21, 327. doi: 10.1016/j.jcou.2017.07.021 doi: 10.1016/j.jcou.2017.07.021
67. [67]
  Li, Y.; Zhang, M.; Zhou, L.; Yang, S.; Wu, Z.; Ma, Y. Acta Phys. -Chim. Sin. 2021, 37, 2009030.
68. [68]
  Wang, L.; Zhu, B.; Zhang, J.; Ghasemi, J. B.; Mousavi, M.; Yu, J. Matter 2022, 5, 4187. doi: 10.1016/j.matt.2022.09.009 doi: 10.1016/j.matt.2022.09.009
1. [1]
  Ziruo Zhou , Wenyu Guo , Tingyu Yang , Dandan Zheng , Yuanxing Fang , Xiahui Lin , Yidong Hou , Guigang Zhang , Sibo Wang . Defect and nanostructure engineering of polymeric carbon nitride for visible-light-driven CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(3): 100245-100245. doi: 10.1016/j.cjsc.2024.100245
2. [2]
  Yuxiang Zhang , Jia Zhao , Sen Lin . Nitrogen doping retrofits the coordination environment of copper single-atom catalysts for deep CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100415-100415. doi: 10.1016/j.cjsc.2024.100415
3. [3]
  Qiang Zhang , Weiran Gong , Huinan Che , Bin Liu , Yanhui Ao . S doping induces to promoted spatial separation of charge carriers on carbon nitride for efficiently photocatalytic degradation of atrazine. Chinese Journal of Structural Chemistry, 2023, 42(12): 100205-100205. doi: 10.1016/j.cjsc.2023.100205
4. [4]
  Zhi Zhu , Xiaohan Xing , Qi Qi , Wenjing Shen , Hongyue Wu , Dongyi Li , Binrong Li , Jialin Liang , Xu Tang , Jun Zhao , Hongping Li , Pengwei Huo . Fabrication of graphene modified CeO2/g-C3N4 heterostructures for photocatalytic degradation of organic pollutants. Chinese Journal of Structural Chemistry, 2023, 42(12): 100194-100194. doi: 10.1016/j.cjsc.2023.100194
5. [5]
  Xiaoming Fu , Haibo Huang , Guogang Tang , Jingmin Zhang , Junyue Sheng , Hua Tang . Recent advances in g-C3N4-based direct Z-scheme photocatalysts for environmental and energy applications. Chinese Journal of Structural Chemistry, 2024, 43(2): 100214-100214. doi: 10.1016/j.cjsc.2024.100214
6. [6]
  Xiuzheng Deng , Changhai Liu , Xiaotong Yan , Jingshan Fan , Qian Liang , Zhongyu Li . Carbon dots anchored NiAl-LDH@In₂O₃ hierarchical nanotubes for promoting selective CO₂ photoreduction into CH₄. Chinese Chemical Letters, 2024, 35(6): 108942-. doi: 10.1016/j.cclet.2023.108942
7. [7]
  Liang Ma , Zhou Li , Zhiqiang Jiang , Xiaofeng Wu , Shixin Chang , Sónia A. C. Carabineiro , Kangle Lv . Effect of precursors on the structure and photocatalytic performance of g-C3N4 for NO oxidation and CO2 reduction. Chinese Journal of Structural Chemistry, 2024, 43(11): 100416-100416. doi: 10.1016/j.cjsc.2023.100416
8. [8]
  Xiuzheng Deng , Yi Ke , Jiawen Ding , Yingtang Zhou , Hui Huang , Qian Liang , Zhenhui Kang . Construction of ZnO@CDs@Co₃O₄ sandwich heterostructure with multi-interfacial electron-transfer toward enhanced photocatalytic CO₂ reduction. Chinese Chemical Letters, 2024, 35(4): 109064-. doi: 10.1016/j.cclet.2023.109064
9. [9]
  Wei Chen , Pieter Cnudde . A minireview to ketene chemistry in zeolite catalysis. Chinese Journal of Structural Chemistry, 2024, 43(11): 100412-100412. doi: 10.1016/j.cjsc.2024.100412
10. [10]
  Jiajun Wang , Guolin Yi , Shengling Guo , Jianing Wang , Shujuan Li , Ke Xu , Weiyi Wang , Shulai Lei . Computational design of bimetallic TM₂@g-C₉N₄ electrocatalysts for enhanced CO reduction toward C₂ products. Chinese Chemical Letters, 2024, 35(7): 109050-. doi: 10.1016/j.cclet.2023.109050
11. [11]
  Shu-Ran Xu , Fang-Xing Xiao . Metal halide perovskites quantum dots: Synthesis, and modification strategies for solar CO2 conversion. Chinese Journal of Structural Chemistry, 2023, 42(12): 100173-100173. doi: 10.1016/j.cjsc.2023.100173
12. [12]
  Fanjun Kong , Yixin Ge , Shi Tao , Zhengqiu Yuan , Chen Lu , Zhida Han , Lianghao Yu , Bin Qian . Engineering and understanding SnS_0.5Se_0.5@N/S/Se triple-doped carbon nanofibers for enhanced sodium-ion batteries. Chinese Chemical Letters, 2024, 35(4): 108552-. doi: 10.1016/j.cclet.2023.108552
13. [13]
  Yu-Hang Li , Shuai Gao , Lu Zhang , Hanchun Chen , Chong-Chen Wang , Haodong Ji . Insights on selective Pb adsorption via O 2p orbit in UiO-66 containing rich-zirconium vacancies. Chinese Chemical Letters, 2024, 35(8): 109894-. doi: 10.1016/j.cclet.2024.109894
14. [14]
  Wengao Zeng , Yuchen Dong , Xiaoyuan Ye , Ziying Zhang , Tuo Zhang , Xiangjiu Guan , Liejin Guo . Crystalline carbon nitride with in-plane built-in electric field accelerates carrier separation for excellent photocatalytic hydrogen evolution. Chinese Chemical Letters, 2024, 35(4): 109252-. doi: 10.1016/j.cclet.2023.109252
15. [15]
  Lingling Su , Qunyan Wu , Congzhi Wang , Jianhui Lan , Weiqun Shi . Theoretical design of polyazole based ligands for the separation of Am(Ⅲ)/Eu(Ⅲ). Chinese Chemical Letters, 2024, 35(8): 109402-. doi: 10.1016/j.cclet.2023.109402
16. [16]
  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
17. [17]
  Qian-Qian Tang , Li-Fang Feng , Zhi-Peng Li , Shi-Hao Wu , Long-Shuai Zhang , Qing Sun , Mei-Feng Wu , Jian-Ping Zou . Single-atom sites regulation by the second-shell doping for efficient electrochemical CO₂ reduction. Chinese Chemical Letters, 2024, 35(9): 109454-. doi: 10.1016/j.cclet.2023.109454
18. [18]
  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
19. [19]
  Wei Zhong , Dan Zheng , Yuanxin Ou , Aiyun Meng , Yaorong Su . K原子掺杂高度面间结晶的g-C₃N₄光催化剂及其高效H₂O₂光合成. Acta Physico-Chimica Sinica, 2024, 40(11): 2406005-. doi: 10.3866/PKU.WHXB202406005
20. [20]
  Zeyu Jiang , Yadi Wang , Changwei Chen , Chi He . Progress and challenge of functional single-atom catalysts for the catalytic oxidation of volatile organic compounds. Chinese Chemical Letters, 2024, 35(9): 109400-. doi: 10.1016/j.cclet.2023.109400

Get Citation

PDF

XML

Metrics

PDF Downloads(19)
Abstract views(626)
HTML views(92)

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

A DFT Study on S-Scheme Heterojunction Consisting of Pt Single Atom Loaded G-C3N4 and BiOCl for Photocatalytic CO2 Reduction

Metrics

通讯作者: 陈斌, bchen63@163.com

A DFT Study on S-Scheme Heterojunction Consisting of Pt Single Atom Loaded G-C₃N₄ and BiOCl for Photocatalytic CO₂ Reduction