RETURN TO ISSUEPREVResearch ArticleNEXT

A First-Principle Study of Synergized O2 Activation and CO Oxidation by Ag Nanoparticles on TiO2(101) Support

View Author Information
Guizhou Provincial Key Laboratory of Computational Nano-material Science, Institute of Applied Physics and Guizhou Synergetic Innovation Center of Scientific Big Data for Advance Manufacturing Technology, Guizhou Education University, Guiyang 550018, China
School of Chemistry and Materials Science, Hefei National Laboratory for Physical Sciences at the Microscale and CAS Key Laboratory of Mechanical Behavior and Design of Materials (LMBD, University of Science and Technology of China (USTC), Hefei 230026, China
*E-mail: [email protected]. Phone: +86 551 63600029.
Cite this: ACS Appl. Mater. Interfaces 2016, 8, 16, 10315–10323
Publication Date (Web):April 6, 2016
https://doi.org/10.1021/acsami.6b01369
Copyright © 2016 American Chemical Society
Article Views
1149
Altmetric
-
Citations
LEARN ABOUT THESE METRICS
Read OnlinePDF (6 MB)
Supporting Info (1)»

Abstract

We performed density functional theory (DFT) calculations to investigate the synergized O2 activation and CO oxidation by Ag8 cluster on TiO2(101) support. The excellent catalytic activity of the interfacial Ag atoms in O2 dissociation is ascribed to the positive polarized charges, upshift of Ag d-band center, and assistance of surface Ti5c atoms. CO oxidation then takes place via a two-step mechanism coupled with O2 dissociation: (i) CO + O2 → CO2 + O and (ii) CO + O → CO2. The synergistic effect of CO and O2 activations reduces the oxidation energy barrier (Ea) of reaction (i), especially for the up-layered Ag atoms not in contact with support. It is found that the coadsorbed CO and O2 on the up-layered Ag atoms form a metal-stable four-center O–O–CO structure motif substantially promoting CO oxidation. On the oxygen defective Ag8/TiO2(101) surface, because of the decreased positive charges and the down-shift of d-band centers in Ag, the metal cluster exhibits low O2 adsorption and activation abilities. Although the dissociation of O2 is facilitated by the TiO2(101) defect sites, the dissociated O atoms would cover the defects so strongly that further CO oxidation would be prohibited unless much extra energy is introduced to recreate oxygen defects.

Supporting Information

ARTICLE SECTIONS
Jump To

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsami.6b01369.

  • Convergence test for Monkhorst-Pack grid, geometry optimizations for various binding structures and binding sites of Ag8 cluster on the stoichiometric TiO2(101) surface, the work functions of the pure silver and the bare stoichiometric TiO2(101) surface, the model structure of Ag7, the adsorption states of CO on the stoichiometric Ag8/TiO2(101) surface, the adsorption states of O2 on the Vo2c and Vo3c defective Ag8/TiO2(101) surface. (PDF)

Terms & Conditions

Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

Cited By


This article is cited by 28 publications.

  1. Qian Wang, Benjin Jin, Min Hu, Chuanyi Jia, Xin Li, Edward Sharman, Jun Jiang. N-Doped Graphene-Supported Diatomic Ni–Fe Catalyst for Synergistic Oxidation of CO. The Journal of Physical Chemistry C 2021, 125 (10) , 5616-5622. https://doi.org/10.1021/acs.jpcc.1c00114
  2. Luca Brugnoli, Alfonso Pedone, Maria Cristina Menziani, Carlo Adamo, Frédéric Labat. O2 Activation over Ag-Decorated CeO2(111) and TiO2(110) Surfaces: A Theoretical Comparative Investigation. The Journal of Physical Chemistry C 2020, 124 (47) , 25917-25930. https://doi.org/10.1021/acs.jpcc.0c09080
  3. Swarbhanu Ghosh, Tuhin Suvra Khan, Aniruddha Ghosh, Arpita Hazra Chowdhury, M. Ali Haider, Aslam Khan, Sk. Manirul Islam. Utility of Silver Nanoparticles Embedded Covalent Organic Frameworks as Recyclable Catalysts for the Sustainable Synthesis of Cyclic Carbamates and 2-Oxazolidinones via Atmospheric Cyclizative CO2 Capture. ACS Sustainable Chemistry & Engineering 2020, 8 (14) , 5495-5513. https://doi.org/10.1021/acssuschemeng.9b06704
  4. Qianqian Zhang, Xian Zhao, Jing Yang, Mingyue Zheng, Weiliu Fan. Theoretical Insights into Propene Epoxidation on Au7/Anatase TiO2–x(001) Catalysts: Effect of the Interface and Reaction Atmosphere. The Journal of Physical Chemistry C 2019, 123 (6) , 3568-3578. https://doi.org/10.1021/acs.jpcc.8b11201
  5. Michael Wagstaffe, Hadeel Hussain, Matthew J. Acres, Rosemary Jones, Karen L. Syres, and Andrew G. Thomas . Structure and Reactivity of a Model Oxide Supported Silver Nanocluster Catalyst Studied by Near Ambient Pressure X-ray Photoelectron Spectroscopy. The Journal of Physical Chemistry C 2017, 121 (39) , 21383-21389. https://doi.org/10.1021/acs.jpcc.7b05818
  6. Po-Tuan Chen, Eric C. Tyo, Michitoshi Hayashi, Michael J. Pellin, Olga Safonova, Maarten Nachtegaal, Jeroen A. van Bokhoven, Stefan Vajda, and Peter Zapol . Size-Selective Reactivity of Subnanometer Ag4 and Ag16 Clusters on a TiO2 Surface. The Journal of Physical Chemistry C 2017, 121 (12) , 6614-6625. https://doi.org/10.1021/acs.jpcc.6b11375
  7. Hong-Fei Shi, Gang Yan, Yi Zhang, Hua-Qiao Tan, Wen-Zhe Zhou, Yuan-Yuan Ma, Yang-Guang Li, Weilin Chen, and En-Bo Wang . Ag/AgxH3–xPMo12O40 Nanowires with Enhanced Visible-Light-Driven Photocatalytic Performance. ACS Applied Materials & Interfaces 2017, 9 (1) , 422-430. https://doi.org/10.1021/acsami.6b13009
  8. Mehdi D. Esrafili. A mechanistic DFT study of selective ethylene oxidation to ethylene oxide catalyzed by Pd-doped C3N monolayer. Surface Science 2022, 716 , 121981. https://doi.org/10.1016/j.susc.2021.121981
  9. Mingyue Zheng, Chuanyi Jia, Edward Sharman, Jun Jiang, Weiliu Fan, Xian Zhao. Maximizing the synergistic effect of PdAu catalysts on TiO2(1 0 1) for robust CO2 reduction: A DFT study. Applied Surface Science 2021, 563 , 150365. https://doi.org/10.1016/j.apsusc.2021.150365
  10. Huiru Yang, Dan Luo, Rui Gao, Dandan Wang, Haibo Li, Zhao Zhao, Ming Feng, Zhongwei Chen. Reduction of N 2 to NH 3 by TiO 2 -supported Ni cluster catalysts: a DFT study. Physical Chemistry Chemical Physics 2021, 23 (31) , 16707-16717. https://doi.org/10.1039/D1CP00859E
  11. Guangyan Xu, Honghong Wang, Yunbo Yu, Hong He. Role of silver species in H2-NH3-SCR of NOx over Ag/Al2O3 catalysts: Operando spectroscopy and DFT calculations. Journal of Catalysis 2021, 395 , 1-9. https://doi.org/10.1016/j.jcat.2020.12.025
  12. Wenfeng Pan, Bin Zhao, Ning Qi, Zhiquan Chen. Pt-embedded bismuthene as a promising single-atom catalyst for CO oxidation: A first-principles investigation. Molecular Catalysis 2021, 501 , 111379. https://doi.org/10.1016/j.mcat.2020.111379
  13. Mehdi D. Esrafili, Hosein Hamadi. Catalytic oxidation of CO using a silicon-coordinated carbon nitride fullerene. Molecular Physics 2020, 118 (24) https://doi.org/10.1080/00268976.2020.1797919
  14. Kenji Iida, Masashi Noda. Electron transfer governed by light–matter interaction at metal–semiconductor interface. npj Computational Materials 2020, 6 (1) https://doi.org/10.1038/s41524-019-0269-x
  15. Hosein Hamadi, Ehsan Shakerzadeh, Mehdi D. Esrafili. Fe-decorated all-boron B40 fullerene serving as a potential promising active catalyst for CO oxidation: A DFT mechanistic approach. Polyhedron 2020, 188 , 114699. https://doi.org/10.1016/j.poly.2020.114699
  16. Xingqun Zheng, Li Li, Mingming Deng, Jing Li, Wei Ding, Yao Nie, Zidong Wei. Understanding the effect of interfacial interaction on metal/metal oxide electrocatalysts for hydrogen evolution and hydrogen oxidation reactions on the basis of first-principles calculations. Catalysis Science & Technology 2020, 10 (14) , 4743-4751. https://doi.org/10.1039/D0CY00960A
  17. Cheng Cheng, Xilin Zhang, Zongxian Yang. Low-temperature preferential oxidation of CO over Ag monolayer decorated Mo 2 C (MXene) for purifying H 2. Journal of Physics: Condensed Matter 2019, 31 (21) , 215201. https://doi.org/10.1088/1361-648X/ab092c
  18. Mehdi D. Esrafili, Parisasadat Mousavian. A DFT study on the possibility of using a single Cu atom incorporated nitrogen-doped graphene as a promising and highly active catalyst for oxidation of CO. International Journal of Quantum Chemistry 2019, 119 (7) , e25857. https://doi.org/10.1002/qua.25857
  19. Mehdi D. Esrafili, Safa Heydari. B-doped C3N monolayer: a robust catalyst for oxidation of carbon monoxide. Theoretical Chemistry Accounts 2019, 138 (4) https://doi.org/10.1007/s00214-019-2444-z
  20. Vladimir A. Nasluzov, Elena A. Ivanova-Shor, Aleksey M. Shor, Konstantin M. Neyman. Silver atom, trimer and tetramer species supported on a ceria nanoparticle: A density functional study. Surface Science 2019, 681 , 38-46. https://doi.org/10.1016/j.susc.2018.11.002
  21. Mehdi D. Esrafili, Soheila Asadollahi. Exploring different reaction mechanisms for oxidation of CO over a single Pd atom incorporated nitrogen-doped graphene: A DFT study. Applied Surface Science 2019, 463 , 526-534. https://doi.org/10.1016/j.apsusc.2018.08.249
  22. Raina Panta, Chompoonoot Nanthamathee, Vithaya Ruangpornvisuti. Adsorption of hydrogen and hydrogen–containing gases on Pd– and Ag–single atoms doped on anatase TiO2 (1 0 1) surfaces and their sensing performance. Applied Surface Science 2018, 450 , 112-121. https://doi.org/10.1016/j.apsusc.2018.04.165
  23. Jiawei Wan, Wenxing Chen, Chuanyi Jia, Lirong Zheng, Juncai Dong, Xusheng Zheng, Yu Wang, Wensheng Yan, Chen Chen, Qing Peng, Dingsheng Wang, Yadong Li. Defect Effects on TiO 2 Nanosheets: Stabilizing Single Atomic Site Au and Promoting Catalytic Properties. Advanced Materials 2018, 30 (11) , 1705369. https://doi.org/10.1002/adma.201705369
  24. Xilin Zhang, Zongxian Yang, Ruqian Wu. A Au monolayer on WC(0001) with unexpected high activity towards CO oxidation. Nanoscale 2018, 10 (10) , 4753-4760. https://doi.org/10.1039/C7NR09498A
  25. Ming-an Yu, Yingxin Feng, Liye Gao, Sen Lin. Phosphomolybdic acid supported single-metal-atom catalysis in CO oxidation: first-principles calculations. Physical Chemistry Chemical Physics 2018, 20 (31) , 20661-20668. https://doi.org/10.1039/C8CP03916J
  26. Shangguo Liu, Shiping Huang. Atomically dispersed Co atoms on MoS 2 monolayer: A promising high-activity catalyst for CO oxidation. Applied Surface Science 2017, 425 , 478-483. https://doi.org/10.1016/j.apsusc.2017.07.061
  27. Xiangliang Ma, Shangguo Liu, Shiping Huang. Hydrogen adsorption and dissociation on the TM-doped (TM=Ti, Nb) Mg55 nanoclusters: A DFT study. International Journal of Hydrogen Energy 2017, 42 (39) , 24797-24810. https://doi.org/10.1016/j.ijhydene.2017.08.086
  28. Shangguo Liu, Shiping Huang. Theoretical insights into the activation of O2 by Pt single atom and Pt4 nanocluster on functionalized graphene support: Critical role of Pt positive polarized charges. Carbon 2017, 115 , 11-17. https://doi.org/10.1016/j.carbon.2016.12.094