Citation: Ping Yan, Song Shu, Xian Shi, Jianjun Li. Promotion effect of Au single-atom support graphene for CO oxidation[J]. Chinese Chemical Letters, ;2022, 33(11): 4822-4827. doi: 10.1016/j.cclet.2022.01.032 shu

Promotion effect of Au single-atom support graphene for CO oxidation

Ping Yan ^a ,
Song Shu ^a ,
Xian Shi ^b ,
Jianjun Li ^{a, *,}

a.
College of Architecture and Environment, Sichuan University, Chengdu 610065, China
b.
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 611731, China

jjli@scu.edu.cn

Received Date: 4 October 2021
Revised Date: 24 December 2021
Accepted Date: 12 January 2022
Available Online: 16 January 2022

Figures(5)

CO oxidation is a vital catalytic reaction for environmental purification, facing challenges due to the catalysts applied to oxidize CO are mainly rare and expensive noble catalysts. Since the high atomic availability, catalytic efficiency, and selectivity of single-atom catalysis, it has been widely studied and proven to be brilliant in CO oxidation. Au single-atom catalysts are regarded as excellent single-atom catalysts in oxidizing CO, whose progress is limited by the indistinct understanding of the reaction mechanism and role of the active atom. Hence, DFT calculation was used to investigate CO oxidation processes, active mechanisms, and the role of Au single-atom. Graphene involving prominent physical and chemical properties was selected as a model supporter. The single-atom support graphene materials exhibit better CO oxidation activities than pristine graphene, among which CO oxidation property on Au/GP is the highest with a 0.38 eV rate-determining barrier following ER mechanism. The outstanding performances including excellent electronic structures, adsorption properties, and strong activation of intermediate products contribute to the high CO oxidation activity of Au/GP, and the Au single-atom is the active center. Our work provides a novel guide for single-atom catalytic CO oxidation, accelerating the development of single-atom catalysis.
- Single-atom,
- Graphene,
- CO oxidation,
- ER mechanism,
- DFT
1. [1]
  S.H. Heinemann, T. Hoshi, M. Westerhausen, A. Schiller, Chem. Commun. 50 (2014) 3644–3660. doi: 10.1039/C3CC49196J
2. [2]
  F. Bi, X. Zhang, S. Xiang, Y. Wang, J. Colloid, Interf. Sci. 573 (2020) 11–20. doi: 10.1016/j.jcis.2020.03.120
3. [3]
  L. Pahalagedara, D.A. Kriz, N. Wasalathanthri, et al., Appl. Catal. B: Environ. 204 (2017) 411–420. doi: 10.1016/j.apcatb.2016.11.043
4. [4]
  C. Feng, X. Liu, T. Zhu, M. Tian, Environ. Sci. Pollut. R. (2021) 1–25.
5. [5]
  B.K. a. R.C. Deka, J. Am. Chem. Soc. 131 (2009) 13252–13254. doi: 10.1021/ja904119b
6. [6]
  J. Saavedra, C.J. Pursell, B.D. Chandler, J. Am. Chem. Soc. 140 (2018) 3712–3723. doi: 10.1021/jacs.7b12758
7. [7]
  J. -X. Liu, Z. Liu, I.A.W. Filot, et al., Catal. Sci. & Technol. 7 (2017) 75–83.
8. [8]
  W. Zhang, W. Zheng, Adv. Func. Mater. 26 (2016) 2988–2993. doi: 10.1002/adfm.201600240
9. [9]
  Y. -Q. Su, Y. Wang, J. -X. Liu, et al., ACS Catal. 9 (2019) 3289–3297. doi: 10.1021/acscatal.9b00252
10. [10]
  Q. Zhang, J. Guan, Adv. Func. Mater. 30 (2020) 2000768. doi: 10.1002/adfm.202000768
11. [11]
  B. Qiao, A. Wang, X. Yang, et al., Nat. Chem. 3 (2011) 634–641. doi: 10.1038/nchem.1095
12. [12]
  Y. Wang, F. Chu, J. Zeng, et al., ACS Nano 15 (2021) 210–239. doi: 10.1021/acsnano.0c08652
13. [13]
  P. Zhou, Y. Chao, F. Lv, et al., Sci. Bull. 65 (2020) 720–725. doi: 10.1016/j.scib.2019.12.025
14. [14]
  X. Su, X.F. Yang, Y. Huang, B. Liu, T. Zhang, Accounts Chem. Res. 52 (2019) 656–664. doi: 10.1021/acs.accounts.8b00478
15. [15]
  J. Zhou, G. Liu, Q. Jiang, et al., Chin. J. Catal. 41 (2020) 1633–1644. doi: 10.1016/S1872-2067(20)63571-9
16. [16]
  J. Liu, ACS Catal. 7 (2016) 34–59.
17. [17]
  M.D. Marcinkowski, S.F. Yuk, N. Doudin, et al., ACS Catal. 9 (2019) 10977–10982. doi: 10.1021/acscatal.9b03891
18. [18]
  B. Cai, J. Zhou, D. Li, Z. Ao, Appl. Surf. Sci. 575 (2022) 151777. doi: 10.1016/j.apsusc.2021.151777
19. [19]
  J.W. Yubing Lu, Liang Yu, Libor Kovarik, et al., Nat. Catal. 2 (2019) 149–156. doi: 10.1038/s41929-018-0192-4
20. [20]
  M. Moses-DeBusk, M. Yoon, L.F. Allard, et al., J. Am. Chem. Soc. 135 (2013) 12634–12645. doi: 10.1021/ja401847c
21. [21]
  D. Jiang, G. Wan, C.E. García-Vargas, et al., ACS Catal. 10 (2020) 11356–11364. doi: 10.1021/acscatal.0c02480
22. [22]
  D. Liu, Q. He, S. Ding, L. Song, Adv. Energy Mater. 10 (2020) 2001482. doi: 10.1002/aenm.202001482
23. [23]
  X. Li, X. Yang, Y. Huang, T. Zhang, B. Liu, Adv. Mater. 31 (2019) 1902031. doi: 10.1002/adma.201902031
24. [24]
  H. Badenhorst, Solar Energy 192 (2019) 35–68. doi: 10.1016/j.solener.2018.01.062
25. [25]
  Z. Bi, Q. Kong, Y. Cao, et al., J. Mater. Chem. A 7 (2019) 16028–16045. doi: 10.1039/C9TA04436A
26. [26]
  M. Li, B. Mu, Appl. Energy 242 (2019) 695–715. doi: 10.1016/j.apenergy.2019.03.085
27. [27]
  P. Yan, J. Liu, S. Yuan, et al., Appl. Surf. Sci. 445 (2018) 398–403. doi: 10.1016/j.apsusc.2018.03.106
28. [28]
  U.R. Farooqui, A.L. Ahmad, N.A. Hamid, Renew. Sust. Energy Rev. 82 (2018) 714–733. doi: 10.1016/j.rser.2017.09.081
29. [29]
  G. Liu, J. Zhou, W. Zhao, Z. Ao, T. An, Chin. Chem. Lett. 31 (2020) 1966–1969. doi: 10.1016/j.cclet.2019.12.023
30. [30]
  H. Yang, L. Geng, Y. Zhang, et al., Appl. Surf. Sci. 466 (2019) 385–392. doi: 10.1016/j.apsusc.2018.10.050
31. [31]
  Y. Zhang, X. Xia, B. Liu, et al., Adv. Energy Mater. 9 (2019) 1803342. doi: 10.1002/aenm.201803342
32. [32]
  S. Zhang, B. Li, X. Wang, et al., Chem. Eng. J. 390 (2020) 124642. doi: 10.1016/j.cej.2020.124642
33. [33]
  B. Han, R. Lang, H. Tang, et al., Chinese J. Catal. 40 (2019) 1847–1853. doi: 10.1016/S1872-2067(19)63411-X
34. [34]
  G. Xu, R. Wang, F. Yang, et al., Carbon 118 (2017) 35–42. doi: 10.1016/j.carbon.2017.03.034
35. [35]
  A.D. Allian, K. Takanabe, K.L. Fujdala, et al., J. Am. Chem. Soc. 133 (2011) 4498–4517. doi: 10.1021/ja110073u
36. [36]
  Y.G. Wang, Y. Yoon, V.A. Glezakou, J. Li, R. Rousseau, J. Am. Chem. Soc. 135 (2013) 10673–10683. doi: 10.1021/ja402063v
37. [37]
  M. Yang, M. Zhou, A. Zhang, C. Zhang, J. Phys. Chem. C 116 (2012) 22336–22340. doi: 10.1021/jp3053218
38. [38]
  M. Hou, W. Cen, H. Zhang, et al., Appl. Surf. Sci. 339 (2015) 55–61. doi: 10.1016/j.apsusc.2015.02.158
39. [39]
  J.F.G. Kresse, Comp. Mater. Sci. 6 (1996) 15–50. doi: 10.1016/0927-0256(96)00008-0
40. [40]
  J.F.G. Kresse, Pyhs. Rev. B 54 (1996) 11169–11180. doi: 10.1103/PhysRevB.54.11169
41. [41]
  K.B. John, P. Perdew, Matthias Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865–3868. doi: 10.1103/PhysRevLett.77.3865
42. [42]
  D.J.G. Kresse, Rhys. Rev. B 59 (1999) 1758–1775. doi: 10.1103/PhysRevB.59.1758
43. [43]
  P.E. Blochl, Phys. Rev. B 50 (1994) 17953–17979. doi: 10.1103/PhysRevB.50.17953
44. [44]
  S. Smidstrup, A. Pedersen, K. Stokbro, H. Jonsson, J. Chem. Phys. 140 (2014) 214106. doi: 10.1063/1.4878664
45. [45]
  B.P.U. Graeme Henkelman, Hannes Jońsson, J. Chem. Phys. 113 (2000) 9901–9904. doi: 10.1063/1.1329672
1. [1]
  Sanmei Wang , Dengxin Yan , Wenhua Zhang , Liangbing Wang . Graphene-supported isolated platinum atoms and platinum dimers for CO₂ hydrogenation: Catalytic activity and selectivity variations. Chinese Chemical Letters, 2025, 36(4): 110611-. doi: 10.1016/j.cclet.2024.110611
2. [2]
  Sanmei Wang , Yong Zhou , Hengxin Fang , Chunyang Nie , Chang Q Sun , Biao Wang . Constant-potential simulation of electrocatalytic N₂ reduction over atomic metal-N-graphene catalysts. Chinese Chemical Letters, 2025, 36(3): 110476-. doi: 10.1016/j.cclet.2024.110476
3. [3]
  Chunyan Yang , Qiuyu Rong , Fengyin Shi , Menghan Cao , Guie Li , Yanjun Xin , Wen Zhang , Guangshan Zhang . Rationally designed S-scheme heterojunction of BiOCl/g-C₃N₄ for photodegradation of sulfamerazine: Mechanism insights, degradation pathways and DFT calculation. Chinese Chemical Letters, 2024, 35(12): 109767-. doi: 10.1016/j.cclet.2024.109767
4. [4]
  Tao Ban , Xi-Yang Yu , Hai-Kuo Tian , Zheng-Qing Huang , Chun-Ran Chang . One-step conversion of methane and formaldehyde to ethanol over SA-FLP dual-active-site catalysts: A DFT study. Chinese Chemical Letters, 2024, 35(4): 108549-. doi: 10.1016/j.cclet.2023.108549
5. [5]
  Jumei Zhang , Ziheng Zhang , Gang Li , Hongjin Qiao , Hua Xie , Ling Jiang . Ligand-mediated reactivity in CO oxidation of yttrium-nickel monoxide carbonyl complexes. Chinese Chemical Letters, 2025, 36(2): 110278-. doi: 10.1016/j.cclet.2024.110278
6. [6]
  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
7. [7]
  Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010
8. [8]
  Tsegaye Tadesse Tsega , Jiantao Zai , Chin Wei Lai , Xin-Hao Li , Xuefeng Qian . Earth-abundant CuFeS2 nanocrystals@graphite felt electrode for high performance aqueous polysulfide/iodide redox flow batteries. Chinese Journal of Structural Chemistry, 2024, 43(1): 100192-100192. doi: 10.1016/j.cjsc.2023.100192
9. [9]
  Yaxin Sun , Huiyu Li , Shiquan Guo , Congju Li . Metal-based cathode catalysts for electrocatalytic ORR in microbial fuel cells: A review. Chinese Chemical Letters, 2024, 35(5): 109418-. doi: 10.1016/j.cclet.2023.109418
10. [10]
  Cheng Guo , Xiaoxiao Zhang , Xiujuan Hong , Yiqiu Hu , Lingna Mao , Kezhi Jiang . Graphene as adsorbent for highly efficient extraction of modified nucleosides in urine prior to liquid chromatography-tandem mass spectrometry analysis. Chinese Chemical Letters, 2024, 35(4): 108867-. doi: 10.1016/j.cclet.2023.108867
11. [11]
  Wenjing Xiong , Yulin Xu , Fangzhou Zhao , Baokai Xia , Hongqiang Wang , Wei Liu , Sheng Chen , Yongzhi Zhang . Graphene architecture interpenetrated with mesoporous carbon nanosheets promotes fast and stable potassium storage. Chinese Chemical Letters, 2025, 36(4): 109738-. doi: 10.1016/j.cclet.2024.109738
12. [12]
  Caili Yang , Tao Long , Ruotong Li , Chunyang Wu , Yuan-Li Ding . Pseudocapacitance dominated Li₃VO₄ encapsulated in N-doped graphene via 2D nanospace confined synthesis for superior lithium ion capacitors. Chinese Chemical Letters, 2025, 36(2): 109675-. doi: 10.1016/j.cclet.2024.109675
13. [13]
  Run-Han Li , Tian-Yi Dang , Wei Guan , Jiang Liu , Ya-Qian Lan , Zhong-Min Su . Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters. Chinese Chemical Letters, 2024, 35(5): 108805-. doi: 10.1016/j.cclet.2023.108805
14. [14]
  Chaozheng He , Jia Wang , Ling Fu , Wei Wei . Nitric oxide assists nitrogen reduction reaction on 2D MBene: A theoretical study. Chinese Chemical Letters, 2024, 35(5): 109037-. doi: 10.1016/j.cclet.2023.109037
15. [15]
  Ting-Ting Huang , Jin-Fa Chen , Juan Liu , Tai-Bao Wei , Hong Yao , Bingbing Shi , Qi Lin . A novel fused bi-macrocyclic host for sensitive detection of Cr₂O₇²⁻ based on enrichment effect. Chinese Chemical Letters, 2024, 35(7): 109281-. doi: 10.1016/j.cclet.2023.109281
16. [16]
  Chen Chen , Jinzhou Zheng , Chaoqin Chu , Qinkun Xiao , Chaozheng He , Xi Fu . An effective method for generating crystal structures based on the variational autoencoder and the diffusion model. Chinese Chemical Letters, 2025, 36(4): 109739-. doi: 10.1016/j.cclet.2024.109739
17. [17]
  Yiwen Xu , Chaozheng He , Chenxu Zhao , Ling Fu . Single-atom Ti doping on S-vacancy two-dimensional CrS₂ as a catalyst for ammonia synthesis: A DFT study. Chinese Chemical Letters, 2025, 36(4): 109797-. doi: 10.1016/j.cclet.2024.109797
18. [18]
  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
19. [19]
  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
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(9)
Abstract views(789)
HTML views(66)

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