Citation: Ni Zibin, Bao Shenyuan, Gong Xue-Qing. A DFT study of the CO adsorption and oxidation at ZnO surfaces and its implication for CO detection[J]. Chinese Chemical Letters, ;2020, 31(6): 1674-1679. doi: 10.1016/j.cclet.2019.10.027 shu

A DFT study of the CO adsorption and oxidation at ZnO surfaces and its implication for CO detection

Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

xgong@ecust.edu.cn

Received Date: 7 September 2019
Revised Date: 20 October 2019
Accepted Date: 22 October 2019
Available Online: 24 October 2019

Figures(4)

Recently, ZnO-based gas sensors have been successfully fabricated and widely studied for their excellent sensitivity and selectivity, especially in CO detection. However, detailed explorations of their mechanisms are rather limited. Herein, aiming at clarifying the sensing mechanism, we carried out density functional theory (DFT) calculations to track down the CO adsorption and oxidation on the ZnO (1010) and (1120) surfaces. The calculated results show that the lattice O of ZnO(1010) is more reactive than that of ZnO(1120) for CO oxidation. From the calculated energetics and structures, the main reaction product on both surfaces can be determined to be CO₂ rather than carbonate. Moreover, the surface conductivity changes during the adsorption and reaction processes of CO were also studied. For both ZnO (1010) and (1120), the conductivity would increase upon CO adsorption and decrease following CO oxidation, in consistence with the reported experimental results. This work can help understand the origins of ZnO-based sensors' performances and the development of novel gas sensors with higher sensitivity and selectivity.
- Density functional theory,
- ZnO,
- Gas sensor,
- CO oxidation,
- Surface conductivity
1. [1]
  P. Rodlamul, S. Tamura, N. Imanaka, J. Ceram. Soc. Jpn. 126(2018) 750-754.
2. [2]
  World Health Organization, WHO Guidelines for Indoor Air Quality: Selected Pollutants, (2010).
3. [3]
  K.Z. Qi, G.C. Wang, W.J. Zheng, Surf. Sci. 614(2013) 53-63.
4. [4]
  D. Punetha, S.K. Pandey, IEEE Sens. J. 19(2019) 2450-2457.
5. [5]
  T. Nandy, R.A. Coutu, C. Ababei, Sensors 18 (2018) 3443.
6. [6]
  J.K. Lee, W.S. Lee, W.I. Lee, et al., Phys. Status Solidi A. 215(2018) 1700929.
7. [7]
  M. Hjiri, L. El Mir, S.G. Leonardi, et al., Sens. Actuators B-Chem. 196(2014) 413-420.
8. [8]
  L. Zhu, W. Zeng, Sens. Actuators A-Phys. 267(2017) 242-261.
9. [9]
  K.Z. Qi, X.H. Xing, A. Zada, et al., Ceram. Int. 46(2020) 1494-1502.
10. [10]
  K.Z. Qi, B. Cheng, J.G. Yu, W.K. Ho, J. Alloys. Compd. 727(2017) 792-820.
11. [11]
  K.Z. Qi, Q. Qin, X.C. Duan, et al., Chem. Eur. J. 20(2014) 9012-9017.
12. [12]
  K.Z. Qi, J.Q. Yang, J.Q. Fu, et al., CrystEngComm 15(2013) 6729-6735.
13. [13]
  S. Arunkumar, T. Hou, Y. Kim, et al., Sens. Actuators B-Chem. 243(2017) 990-1001.
14. [14]
  R. Dhahri, M. Hjiri, L. El Mir, et al., J. Phys. D Appl. Phys. 49(2016) 135502.
15. [15]
  X. Pan, X. Zhao, Sensors 15(2015) 8919-8930.
16. [16]
  O. Lupan, V. Cretu, V. Postica, et al., Sens. Actuators B-Chem. 223(2016) 893-903.
17. [17]
  K. Yadav, S.K. Gahlaut, B.R. Mehta, J.P. Singh, Appl. Phys. Lett. 108 (2016) 071602.
18. [18]
  S.M. Mohammad, Z. Hassan, R.A. Talib, et al., J. Mater. Sci. 27(2016) 9461-9469.
19. [19]
  S.W. Fan, A.K. Srivastava, V.P. Dravid, Appl. Phys. Lett. 95(2009) 142106.
20. [20]
  R. Paulraj, P. Shankar, G.K. Mani, L. Nallathambi, J.B.B. Rayappan, J.Mater. Sci. 28(2017) 10799-10805.
21. [21]
  T.Y. Tiong, C.F. Dee, A.A. Hamzah, B.Y. Majlis, S.A. Rahman, Sens. Actuators BChem. 202(2014) 1322-1332.
22. [22]
  J. Wang, X. Li, Y. Xia, et al., ACS Appl. Mater. Interfaces 8(2016) 8600-8607.
23. [23]
  M.R. Alenezi, S.J. Henley, N.G. Emerson, S.R.P. Silva, Nanoscale 6(2014) 235-247.
24. [24]
  L.M. Yu, F. Guo, S. Liu, et al., J. Alloys. Compd. 682(2016) 352-356.
25. [25]
  A. Gusain, N.J. Joshi, P.V. Varde, D.K. Aswal, Sens. Actuators B-Chem. 239(2017) 734-745.
26. [26]
  B.H. Zhang, M. Li, Z.L. Song, et al., Sens. Actuators B-Chem. 249(2017) 558-563.
27. [27]
  Z.S. Hosseini, A. Irajizad, A. Mortezaali, Sens. Actuators B-Chem. 207(2015) 865-871.
28. [28]
  J.F. Deng, Q.Y. Fu, W. Luo, et al., Sens. Actuators B-Chem. 224(2016) 153-158.
29. [29]
  G. Kresse, J. Hafner, Phys. Rev. B 47(1993) 558-561.
30. [30]
  G. Kresse, J. Hafner, Phys. Rev. B 49(1994) 14251-14269.
31. [31]
  J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77(1996) 3865-3868.
32. [32]
  P.E. Blochl, Phys. Rev. B 50(1994) 17953-17979.
33. [33]
  G. Kresse, D. Joubert, Phys. Rev. B 59(1999) 1758-1775.
34. [34]
  A. Alavi, P. Hu, T. Deutsch, P.L. Silvestrelli, J. Hutter, Phys. Rev. Lett. 80(1998) 3650-3653.
35. [35]
  D. Wang, J. Jiang, H.F. Wang, P. Hu, ACS Catal. 6(2015) 733-741.
36. [36]
  H.F. Wang, Z.P. Liu, J. Am. Chem. Soc. 130(2008) 10996-11004.
37. [37]
  D.J. Cooke, A. Marmier, S.C. Parker, J. Phys. Chem. B 110(2006) 7985-7991.
38. [38]
  T. Arai, K. Maruya, K. Domen, T. Onishi, Chem. Lett. 1(1989) 47-50.
39. [39]
  Y. Madier, C. Descorme, A.M. Le Govic, D. Duprez, J. Phys. Chem. B 103(1999) 10999-11006.
40. [40]
  M.Boaro, F.Giordano, S.Recchia, etal., Appl.Catal.BEnviron.52(2004)225-237.
41. [41]
  J.M. Ziman, Principles of The Theory of Solids, World Book Inc, Beijing, 2009.
42. [42]
  S. Mehraeen, V. Coropceanu, J.L. Bredas, Phys. Rev. B 87 (2013) 195209.
43. [43]
  J.P. Heremans, B. Wiendlocha, A.M. Chamoire, Energ. Environ. Sci. 5(2012) 5510-5530.
44. [44]
  M. Boujnah, M. Boumdyan, S. Naji, et al., J. Alloys. Compd. 671(2016) 560-565.
45. [45]
  Q.Y. Hou, J.J. Li, C.W. Zhao, C. Ying, Y. Zhang, Physica B 406(2011) 1956-1960.
46. [46]
  D. Fruchart, V.A. Romaka, Y.V. Stadnyk, et al., J. Alloys. Compd. 438(2007) 8-14.
47. [47]
  T. Yamamoto, Phys. Status Solidi 193(2002) 423-433.
48. [48]
  M. Saha, S. Ghosh, V.D. Ashok, S.K. De, Phys. Chem. Chem. Phys. 17(2015) 16067-16079.
49. [49]
  A. Nakrela, N. Benramdane, A. Bouzidi, et al., Results Phys. 6(2016) 133-138.
50. [50]
  Z.H. Wang, Z.W. Tian, D.M. Han, F.B. Gu, ACS Appl. Mater. Interfaces 8(2016) 5466-5474.
51. [51]
  D. Gaspar, L. Pereira, K. Gehrke, et al., Sol. Energy Mater. Sol. Cells 163(2017) 255-262.
1. [1]
  Bing Shen , Tongwei Yuan , Wenshuang Zhang , Yang Chen , Jiaqiang Xu . Complex shell Fe-ZnO derived from ZIF-8 as high-quality acetone MEMS sensor. Chinese Chemical Letters, 2024, 35(11): 109490-. doi: 10.1016/j.cclet.2024.109490
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]
  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
4. [4]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
5. [5]
  Yu Deng , Yan Liu , Yonghui Deng , Jinsheng Cheng , Yidong Zou , Wei Luo . In situ sulfur-doped mesoporous tungsten oxides for gas sensing toward benzene series. Chinese Chemical Letters, 2024, 35(7): 108898-. doi: 10.1016/j.cclet.2023.108898
6. [6]
  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
7. [7]
  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
8. [8]
  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
9. [9]
  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
10. [10]
  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
11. [11]
  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
12. [12]
  Weiping Xiao , Yuhang Chen , Qin Zhao , Danil Bukhvalov , Caiqin Wang , Xiaofei Yang . Constructing the synergistic active sites of nickel bicarbonate supported Pt hierarchical nanostructure for efficient hydrogen evolution reaction. Chinese Chemical Letters, 2024, 35(12): 110176-. doi: 10.1016/j.cclet.2024.110176
13. [13]
  Ze Zhang , Lei Yang , Jin-Ru Liu , Hao Hu , Jian-Li Mi , Chao Su , Bei-Bei Xiao , Zhi-Min Ao . Improved oxygen electrocatalysis at FeN₄ and CoN₄ sites via construction of axial coordination. Chinese Chemical Letters, 2025, 36(2): 110013-. doi: 10.1016/j.cclet.2024.110013
14. [14]
  Chaozheng He , Menghui Xi , Chenxu Zhao , Ran Wang , Ling Fu , Jinrong Huo . Highly N₂ dissociation catalyst: Ir(100) and Ir(110) surfaces. Chinese Chemical Letters, 2025, 36(3): 109671-. doi: 10.1016/j.cclet.2024.109671
15. [15]
  Mianfeng Li , Haozhi Wang , Zijun Yang , Zexiang Yin , Yuan Liu , Yingmei Bian , Yang Wang , Xuerong Zheng , Yida Deng . Synergistic enhancement of alkaline hydrogen evolution reaction by role of Ni-Fe LDH introducing frustrated Lewis pairs via vacancy-engineered. Chinese Chemical Letters, 2025, 36(3): 110199-. doi: 10.1016/j.cclet.2024.110199
16. [16]
  Teng Wang , Jiachun Cao , Juan Li , Didi Li , Zhimin Ao . A novel photocatalytic mechanism of volatile organic compounds degradation on BaTiO₃ under visible light: Photo-electrons transfer from photocatalyst to pollutant. Chinese Chemical Letters, 2025, 36(3): 110078-. doi: 10.1016/j.cclet.2024.110078
17. [17]
  Qinghong Pan , Huafang Zhang , Qiaoling Liu , Donghong Huang , Da-Peng Yang , Tianjia Jiang , Shuyang Sun , Xiangrong Chen . A self-powered cathodic molecular imprinting ultrasensitive photoelectrochemical tetracycline sensor via ZnO/C photoanode signal amplification. Chinese Chemical Letters, 2025, 36(1): 110169-. doi: 10.1016/j.cclet.2024.110169
18. [18]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
19. [19]
  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
20. [20]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026

Get Citation

PDF

XML

Metrics

PDF Downloads(15)
Abstract views(1104)
HTML views(37)

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