Advanced search
Publication Cover
Molecular Simulation Volume 35, 2009 - Issue 7: Surfaces and Interfaces
Submit an article Journal homepage
228
Views
31
CrossRef citations to date
0
Altmetric
Original Articles

A GGA+U study of the reduction of ceria surfaces and their partial reoxidation through NO2 adsorption

Natasha M. Galea School of Chemistry, Trinity College Dublin, Dublin, 2, Ireland
,
David O. Scanlon School of Chemistry, Trinity College Dublin, Dublin, 2, Ireland
,
Benjamin J. Morgan School of Chemistry, Trinity College Dublin, Dublin, 2, Ireland
&
Graeme W. Watson School of Chemistry, Trinity College Dublin, Dublin, 2, IrelandCorrespondence[email protected]
Pages 577-583 | Received 31 Oct 2008, Accepted 16 Dec 2008, Published online: 20 Apr 2009

Citations (31)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

Oualid Alioui, Michael Badawi, Alessandro Erto, Mohammed A. Amin, Vineet Tirth, Byong-Hun Jeon, Saiful Islam, Marco Balsamo, Mirella Virginie, Barbara Ernst & Yacine Benguerba. (2023) Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review. Catalysis Reviews 65:4, pages 1468-1520.
Read now

Articles from other publishers (30)

Lanna E. B. Lucchetti, Pedro A. S. Autreto, James M. de Almeida, Mauro C. Santos & Samira Siahrostami. (2023) Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions. Reaction Chemistry & Engineering 8:6, pages 1285-1293.
Crossref
K.S.S.V. Prasad Reddy & Parag A. Deshpande. (2022) DFT + U analysis of the stability of Pd /CeO ( ) . Applied Surface Science 589, pages 152948.
Crossref
Lanna E. B. Lucchetti, James M. de Almeida, Pedro A. S. Autreto & Mauro C. Santos. (2021) Assessing the oxygen reduction reaction by a 2-electron mechanism on ceria surfaces. Physical Chemistry Chemical Physics 23:34, pages 18580-18587.
Crossref
J.V. Kildgaard, H.A. Hansen & T. Vegge. (2020) DFT+U study of CO2 reduction and CO oxidation on a reconstructed CeO2−(110) facet. Materials Today Advances 8, pages 100111.
Crossref
Marc Ziemba & Christian Hess. (2020) Influence of gold on the reactivity behaviour of ceria nanorods in CO oxidation: combining operando spectroscopies and DFT calculations . Catalysis Science & Technology 10:11, pages 3720-3730.
Crossref
Olivier Matz & Monica Calatayud. (2018) Breaking H 2 with CeO 2 : Effect of Surface Termination . ACS Omega 3:11, pages 16063-16073.
Crossref
Deboshree Mukherjee & Benjaram M. Reddy. (2018) Noble metal-free CeO 2 -based mixed oxides for CO and soot oxidation. Catalysis Today 309, pages 227-235.
Crossref
Dong Tian, Kongzhai Li, Yonggang Wei, Xing Zhu, Chunhua Zeng, Xianming Cheng, Yane Zheng & Hua Wang. (2018) DFT insights into oxygen vacancy formation and CH 4 activation over CeO 2 surfaces modified by transition metals (Fe, Co and Ni) . Physical Chemistry Chemical Physics 20:17, pages 11912-11929.
Crossref
Jolla Kullgren, Matthew J. Wolf, Kersti Hermansson, Christof Köhler, Bálint Aradi, Thomas Frauenheim & Peter Broqvist. (2017) Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D. The Journal of Physical Chemistry C 121:8, pages 4593-4607.
Crossref
Chengwu Yang, Xiaojuan Yu, Stefan Heißler, Alexei Nefedov, Sara Colussi, Jordi Llorca, Alessandro Trovarelli, Yuemin Wang & Christof Wöll. (2017) Surface Faceting and Reconstruction of Ceria Nanoparticles. Angewandte Chemie International Edition 56:1, pages 375-379.
Crossref
Chengwu Yang, Xiaojuan Yu, Stefan Heißler, Alexei Nefedov, Sara Colussi, Jordi Llorca, Alessandro Trovarelli, Yuemin Wang & Christof Wöll. (2016) Oberflächenfacettierung und Rekonstruktion von Ceroxid‐ Nanopartikeln. Angewandte Chemie 129:1, pages 382-387.
Crossref
Yuemin Wang & Christof Wöll. (2017) IR spectroscopic investigations of chemical and photochemical reactions on metal oxides: bridging the materials gap. Chemical Society Reviews 46:7, pages 1875-1932.
Crossref
Michael Nolan. 2015. Catalysis by Materials with Well-Defined Structures. Catalysis by Materials with Well-Defined Structures 159 192 .
Patrick R.L. Keating, David O. Scanlon & Graeme W. Watson. (2014) The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2. Chemical Physics Letters 608, pages 239-243.
Crossref
Yu-Huan Lu & Hsin-Tsung Chen. (2014) Computational Investigation of NO 2 Adsorption and Reduction on Ceria and M-Doped CeO 2 (111) (M = Mn, Fe) Surfaces . The Journal of Physical Chemistry C 118:19, pages 10043-10052.
Crossref
T. Jarlborg, B. Barbiellini, C. Lane, Yung Jui Wang, R. S. Markiewicz, Zhi Liu, Zahid Hussain & A. Bansil. (2014) Electronic structure and excitations in oxygen deficient from DFT calculations . Physical Review B 89:16.
Crossref
Jeremy P. Allen & Graeme W. Watson. (2014) Occupation matrix control of d- and f-electron localisations using DFT + U. Phys. Chem. Chem. Phys. 16:39, pages 21016-21031.
Crossref
Shruba Gangopadhyay, Dmitry D. Frolov, Artëm E. Masunov & Sudipta Seal. (2014) Structure and properties of cerium oxides in bulk and nanoparticulate forms. Journal of Alloys and Compounds 584, pages 199-208.
Crossref
Xue-Qing Gong, Li-Li Yin, Jie Zhang, Hai-Feng Wang, Xiao-Ming Cao, Guanzhong Lu & Peijun Hu. 2014. Catalysis and Kinetics - Molecular Level Considerations. Catalysis and Kinetics - Molecular Level Considerations 1 60 .
Joachim Paier, Christopher Penschke & Joachim Sauer. (2013) Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment. Chemical Reviews 113:6, pages 3949-3985.
Crossref
J. Buckeridge, D. O. Scanlon, A. Walsh, C. R. A. Catlow & A. A. Sokol. (2013) Dynamical response and instability in ceria under lattice expansion. Physical Review B 87:21.
Crossref
Zhuo Cheng, Brent J. Sherman & Cynthia S. Lo. (2013) Carbon dioxide activation and dissociation on ceria (110): A density functional theory study. The Journal of Chemical Physics 138:1.
Crossref
Patrick R. L. Keating, David O. Scanlon & Graeme W. Watson. (2013) Computational testing of trivalent dopants in CeO 2 for improved high-? dielectric behaviour . J. Mater. Chem. C 1:6, pages 1093-1098.
Crossref
Jolla Kullgren, Kersti Hermansson & Christopher Castleton. (2012) Many competing ceria (110) oxygen vacancy structures: From small to large supercells. The Journal of Chemical Physics 137:4.
Crossref
Patrick R. L. Keating, David O. Scanlon, Benjamin J. Morgan, Natasha M. Galea & Graeme W. Watson. (2012) Analysis of Intrinsic Defects in CeO 2 Using a Koopmans-Like GGA+ U Approach . The Journal of Physical Chemistry C 116:3, pages 2443-2452.
Crossref
Hai-Feng Wang, Hui-Ying Li, Xue-Qing Gong, Yang-Long Guo, Guan-Zhong Lu & P. Hu. (2012) Oxygen vacancy formation in CeO2 and Ce1−xZrxO2 solid solutions: electron localization, electrostatic potential and structural relaxation. Physical Chemistry Chemical Physics 14:48, pages 16521.
Crossref
Aoife B. Kehoe, David O. Scanlon & Graeme W. Watson. (2011) Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO 2 . Chemistry of Materials 23:20, pages 4464-4468.
Crossref
Suzanne Lutfalla, Vladimir Shapovalov & Alexis T. Bell. (2011) Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. Journal of Chemical Theory and Computation 7:7, pages 2218-2223.
Crossref
David O. Scanlon, Benjamin J. Morgan & Graeme W. Watson. (2011) The origin of the enhanced oxygen storage capacity of Ce1?x(Pd/Pt)xO2. Physical Chemistry Chemical Physics 13:10, pages 4279.
Crossref
P R L Keating, D O Scanlon & G W Watson. (2009) Intrinsic ferromagnetism in CeO 2 : dispelling the myth of vacancy site localization mediated superexchange . Journal of Physics: Condensed Matter 21:40, pages 405502.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.