Understanding the Photocatalytic Properties of Pt/CeOx /TiO2 : Structural Effects on Electronic and Optical Properties
Abstract
Ceria-titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. Yet, the complexity of this hierarchical structure hampers the study of the origin of its outstanding properties. In this article, the structural, electronic and optoelectronic properties of CeO2/TiO2 systems containing 1D, 2D, and 3D particles of ceria are analyzed by means of density functional calculations. Adsorption sites and vacancy effects have been studied to model Pt adsorption. Density of states calculations and absorption spectra simulations explain the behavior of these systems. Conclusively, these models are used for the screening of other metals that can be combined with this heterostructure to possibly find more efficient water splitting photocatalysts.
- Authors:
-
[1];
[1];
[1];
[1];
[2];
[1]
- Univ. of Seville (Spain)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Ministerio de Economía y Competitividad
- OSTI Identifier:
- 1550795
- Alternate Identifier(s):
- OSTI ID: 1525539
- Report Number(s):
- BNL-211932-2019-JAAM
Journal ID: ISSN 1439-4235
- Grant/Contract Number:
- SC0012704; CTQ2015-64669-P
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemPhysChem
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 12; Journal ID: ISSN 1439-4235
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CeO2; interface; Pt; TiO2; water splitting
Citation Formats
Plata, J. J., Remesal, E. R., Graciani, Jesús, Márquez, A. M., Rodríguez, J. A., and Sanz, Javier Fernández. Understanding the Photocatalytic Properties of Pt/CeOx /TiO2 : Structural Effects on Electronic and Optical Properties. United States: N. p., 2019.
Web. doi:10.1002/cphc.201900141.
Plata, J. J., Remesal, E. R., Graciani, Jesús, Márquez, A. M., Rodríguez, J. A., & Sanz, Javier Fernández. Understanding the Photocatalytic Properties of Pt/CeOx /TiO2 : Structural Effects on Electronic and Optical Properties. United States. https://doi.org/10.1002/cphc.201900141
Plata, J. J., Remesal, E. R., Graciani, Jesús, Márquez, A. M., Rodríguez, J. A., and Sanz, Javier Fernández. Thu .
"Understanding the Photocatalytic Properties of Pt/CeOx /TiO2 : Structural Effects on Electronic and Optical Properties". United States. https://doi.org/10.1002/cphc.201900141. https://www.osti.gov/servlets/purl/1550795.
@article{osti_1550795,
title = {Understanding the Photocatalytic Properties of Pt/CeOx /TiO2 : Structural Effects on Electronic and Optical Properties},
author = {Plata, J. J. and Remesal, E. R. and Graciani, Jesús and Márquez, A. M. and Rodríguez, J. A. and Sanz, Javier Fernández},
abstractNote = {Ceria-titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. Yet, the complexity of this hierarchical structure hampers the study of the origin of its outstanding properties. In this article, the structural, electronic and optoelectronic properties of CeO2/TiO2 systems containing 1D, 2D, and 3D particles of ceria are analyzed by means of density functional calculations. Adsorption sites and vacancy effects have been studied to model Pt adsorption. Density of states calculations and absorption spectra simulations explain the behavior of these systems. Conclusively, these models are used for the screening of other metals that can be combined with this heterostructure to possibly find more efficient water splitting photocatalysts.},
doi = {10.1002/cphc.201900141},
journal = {ChemPhysChem},
number = 12,
volume = 20,
place = {United States},
year = {Thu May 02 00:00:00 EDT 2019},
month = {Thu May 02 00:00:00 EDT 2019}
}
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Works referenced in this record:
The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania
journal, June 2008
- Wendt, S.; Sprunger, P. T.; Lira, E.
- Science, Vol. 320, Issue 5884
Dopant Incorporation in Ceria for Enhanced Water-Splitting Activity during Solar Thermochemical Hydrogen Generation
journal, June 2012
- Le Gal, Alex; Abanades, Stéphane
- The Journal of Physical Chemistry C, Vol. 116, Issue 25
Sonochemical Deposition of Au Nanoparticles on Different Facets-Dominated Anatase TiO 2 Single Crystals and Resulting Photocatalytic Performance
journal, July 2013
- Cheng, Kun; Sun, Wenbin; Jiang, Hai-Ying
- The Journal of Physical Chemistry C, Vol. 117, Issue 28
Efficient Visible-Light Photocatalytic Water Splitting by Minute Amounts of Gold Supported on Nanoparticulate CeO 2 Obtained by a Biopolymer Templating Method
journal, May 2011
- Primo, Ana; Marino, Tiziana; Corma, Avelino
- Journal of the American Chemical Society, Vol. 133, Issue 18
F and Fe co-doped TiO2 with enhanced visible light photocatalytic activity
journal, March 2011
- Zhang, Yihe; Lv, Fengzhu; Wu, Tao
- Journal of Sol-Gel Science and Technology, Vol. 59, Issue 2
Promoted Ceria: A Structural, Catalytic, and Computational Study
journal, September 2013
- Farra, Ramzi; García-Melchor, Max; Eichelbaum, Maik
- ACS Catalysis, Vol. 3, Issue 10
Cu Deposited on CeOx-Modified TiO 2 (110): Synergistic Effects at the Metal–Oxide Interface and the Mechanism of the WGS Reaction
journal, June 2016
- Plata, Jose J.; Graciani, Jesús; Evans, Jaime
- ACS Catalysis, Vol. 6, Issue 7
Preparation, formation mechanism and photocatalysis of ultrathin mesoporous single-crystal-like CeO2 nanosheets
journal, January 2013
- Yu, Yifu; Zhu, Yingming; Meng, Ming
- Dalton Transactions, Vol. 42, Issue 34
Characterization of Structural and Surface Properties of Nanocrystalline TiO 2 −CeO 2 Mixed Oxides by XRD, XPS, TPR, and TPD
journal, July 2009
- Watanabe, Shingo; Ma, Xiaoliang; Song, Chunshan
- The Journal of Physical Chemistry C, Vol. 113, Issue 32
Mapping Central α-Helix Linker Mediated Conformational Transition Pathway of Calmodulin via Simple Computational Approach
journal, August 2014
- Wang, Jinan; Peng, Shaoliang; Cossins, Benjamin P.
- The Journal of Physical Chemistry B, Vol. 118, Issue 32
Gold, Copper, and Platinum Nanoparticles Dispersed on CeO x /TiO 2 (110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level
journal, January 2010
- Park, Joon B.; Graciani, Jesus; Evans, Jaime
- Journal of the American Chemical Society, Vol. 132, Issue 1
A New Type of Strong Metal–Support Interaction and the Production of H 2 through the Transformation of Water on Pt/CeO 2 (111) and Pt/CeO x /TiO 2 (110) Catalysts
journal, May 2012
- Bruix, Albert; Rodriguez, José A.; Ramírez, Pedro J.
- Journal of the American Chemical Society, Vol. 134, Issue 21
Density Functional Theory Study on the Role of Ceria Addition in Ti x Ce 1– x O 2 Adsorbents for Thiophene Adsorption
journal, January 2012
- Guo, Jiahua; Janik, Michael J.; Song, Chunshan
- The Journal of Physical Chemistry C, Vol. 116, Issue 5
Modifying ceria (111) with a TiO 2 nanocluster for enhanced reactivity
journal, November 2013
- Nolan, Michael
- The Journal of Chemical Physics, Vol. 139, Issue 18
Exploring the Structural and Electronic Properties of Pt/Ceria-Modified TiO 2 and Its Photocatalytic Activity for Water Splitting under Visible Light
journal, June 2012
- Kundu, Shankhamala; Ciston, Jim; Senanayake, Sanjaya D.
- The Journal of Physical Chemistry C, Vol. 116, Issue 26
Nature of the Mixed-Oxide Interface in Ceria–Titania Catalysts: Clusters, Chains, and Nanoparticles
journal, July 2013
- Johnston-Peck, Aaron C.; Senanayake, Sanjaya D.; Plata, José J.
- The Journal of Physical Chemistry C, Vol. 117, Issue 28
High catalytic activity of Au/CeOx/TiO2(110) controlled by the nature of the mixed-metal oxide at the nanometer level
journal, March 2009
- Park, J. B.; Graciani, J.; Evans, J.
- Proceedings of the National Academy of Sciences, Vol. 106, Issue 13
Structure and special chemical reactivity of interface-stabilized cerium oxide nanolayers on TiO 2 (110)
journal, January 2014
- Agnoli, Stefano; Reeder, Askia E.; Senanayake, Sanjaya D.
- Nanoscale, Vol. 6, Issue 2
New Insight into SO 2 Poisoning and Regeneration of CeO 2 –WO 3 /TiO 2 and V 2 O 5 –WO 3 /TiO 2 Catalysts for Low-Temperature NH 3 –SCR
journal, May 2018
- Xu, Liwen; Wang, Chizhong; Chang, Huazhen
- Environmental Science & Technology, Vol. 52, Issue 12
CeO2-TiO2 as a visible light active catalyst for the photoreduction of CO2 to methanol
journal, November 2015
- Abdullah, Hamidah; Khan, Maksudur R.; Pudukudy, Manoj
- Journal of Rare Earths, Vol. 33, Issue 11
CO2 photoreduction with H2O vapor on highly dispersed CeO2/TiO2 catalysts: Surface species and their reactivity
journal, May 2016
- Wang, Yun; Zhao, Jie; Wang, Tianfu
- Journal of Catalysis, Vol. 337
Sol–gel synthesized TiO2–CeO2 nanocomposite: an efficient photocatalyst for degradation of methyl orange under sunlight
journal, October 2015
- Wandre, T. M.; Gaikwad, P. N.; Tapase, A. S.
- Journal of Materials Science: Materials in Electronics, Vol. 27, Issue 1
Synthesis of CeO2/TiO2 nanotubes and heterogeneous photocatalytic degradation of methylene blue
journal, October 2018
- Tuyen, Le Thi Thanh; Quang, Dao Anh; Tam Toan, Tran Thanh
- Journal of Environmental Chemical Engineering, Vol. 6, Issue 5
Role of Interface Contact in CeO 2 –TiO 2 Photocatalytic Composite Materials
journal, December 2013
- Muñoz-Batista, Mario J.; Gómez-Cerezo, María Natividad; Kubacka, Anna
- ACS Catalysis, Vol. 4, Issue 1
TiO 2 /CeO 2 Hybrid Photocatalyst with Enhanced Photocatalytic Activity: Optimization of Synthesis Variables
journal, April 2014
- Eskandarloo, Hamed; Badiei, Alireza; Behnajady, Mohammad A.
- Industrial & Engineering Chemistry Research, Vol. 53, Issue 19
Rendering Photoreactivity to Ceria: The Role of Defects
journal, October 2017
- Yang, Chengwu; Yu, Xiaojuan; Pleßow, Philipp N.
- Angewandte Chemie International Edition, Vol. 56, Issue 45
Photoaktivierung von Cerdioxid: die Rolle von Defekten
journal, October 2017
- Yang, Chengwu; Yu, Xiaojuan; Pleßow, Philipp N.
- Angewandte Chemie, Vol. 129, Issue 45
A comparison between photocatalytic and catalytic oxidation of 2-Propanol over Au/TiO 2 –CeO 2 catalysts
journal, May 2016
- Fiorenza, Roberto; Bellardita, Marianna; Palmisano, Leonardo
- Journal of Molecular Catalysis A: Chemical, Vol. 415
Harnessing the Beneficial Attributes of Ceria and Titania in a Mixed-Oxide Support for Nickel-Catalyzed Photothermal CO 2 Methanation
journal, June 2017
- Kho, Ee Teng; Jantarang, Salina; Zheng, Zhaoke
- Engineering, Vol. 3, Issue 3
TiO2@Pt@CeO2 nanocomposite as a bifunctional catalyst for enhancing photo-reduction of Cr (VI) and photo-oxidation of benzyl alcohol
journal, March 2018
- Li, Shunxing; Cai, Jiabai; Wu, Xueqing
- Journal of Hazardous Materials, Vol. 346
First-principles study of the interface
journal, August 2007
- Yang, Zongxian; Lu, Zhansheng; Luo, Gaixia
- Physical Review B, Vol. 76, Issue 7
Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO 2 (111) Surface
journal, July 2010
- Bruix, Albert; Neyman, Konstantin M.; Illas, Francesc
- The Journal of Physical Chemistry C, Vol. 114, Issue 33
Density Functional Modeling of the Interactions of Platinum Clusters with CeO 2 Nanoparticles of Different Size
journal, July 2011
- Vayssilov, Georgi N.; Migani, Annapaola; Neyman, Konstantin
- The Journal of Physical Chemistry C, Vol. 115, Issue 32
Platinum adsorption on ceria: A comparative theoretical study of different surfaces
journal, February 2017
- Ma, Dongwei; Li, Tingxian; Wang, Qinggao
- Applied Surface Science, Vol. 394
Creating single-atom Pt-ceria catalysts by surface step decoration
journal, February 2016
- Dvořák, Filip; Farnesi Camellone, Matteo; Tovt, Andrii
- Nature Communications, Vol. 7, Issue 1
Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles
journal, March 2011
- Vayssilov, Georgi N.; Lykhach, Yaroslava; Migani, Annapaola
- Nature Materials, Vol. 10, Issue 4
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992
- Perdew, John P.; Chevary, J. A.; Vosko, S. H.
- Physical Review B, Vol. 46, Issue 11
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria' ”
journal, December 2005
- Fabris, Stefano; de Gironcoli, Stefano; Baroni, Stefano
- Physical Review B, Vol. 72, Issue 23
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria
journal, December 2007
- Castleton, C. W. M.; Kullgren, J.; Hermansson, K.
- The Journal of Chemical Physics, Vol. 127, Issue 24
Modeling of , , and in the formalism
journal, January 2007
- Andersson, D. A.; Simak, S. I.; Johansson, B.
- Physical Review B, Vol. 75, Issue 3
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
journal, December 2005
- Nolan, Michael; Parker, Stephen C.; Watson, Graeme W.
- Surface Science, Vol. 595, Issue 1-3
Hybrid functionals applied to rare-earth oxides: The example of ceria
journal, January 2007
- Da Silva, Juarez L. F.; Ganduglia-Pirovano, M. Verónica; Sauer, Joachim
- Physical Review B, Vol. 75, Issue 4
Communication: Improving the density functional theory+ U description of CeO 2 by including the contribution of the O 2 p electrons
journal, January 2012
- Plata, José J.; Márquez, Antonio M.; Sanz, Javier Fdez.
- The Journal of Chemical Physics, Vol. 136, Issue 4
A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
journal, March 2010
- Graciani, Jesús; Plata, José J.; Sanz, Javier Fdez.
- The Journal of Chemical Physics, Vol. 132, Issue 10
Linear optical properties in the projector-augmented wave methodology
journal, January 2006
- Gajdoš, M.; Hummer, K.; Kresse, G.
- Physical Review B, Vol. 73, Issue 4
The stability of ionic crystal surfaces
journal, November 1979
- Tasker, P. W.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 22
Periodic boundary conditions in ab initio calculations
journal, February 1995
- Makov, G.; Payne, M. C.
- Physical Review B, Vol. 51, Issue 7
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992
- Neugebauer, Jörg; Scheffler, Matthias
- Physical Review B, Vol. 46, Issue 24
Efficient Visible-Light Photocatalytic Water Splitting by Minute Amounts of Gold Supported on Nanoparticulate CeO 2 Obtained by a Biopolymer Templating Method
journal, January 2012
- Primo, Ana; Marino, Tiziana; Corma, Avelino
- Journal of the American Chemical Society, Vol. 134, Issue 3
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020
- Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng
- Nature Communications, Vol. 11, Issue 1
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1