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Angewandte Chemie, ISSN 0044-8249, 09/2014, Volume 126, Issue 37, pp. 9913 - 9918
Journal Article
Angewandte Chemie, ISSN 0044-8249, 04/2011, Volume 123, Issue 16, p. 3848
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 10/2005, Volume 109, Issue 42, pp. 19560 - 19562
Journal Article
Applied Surface Science, ISSN 0169-4332, 01/2018, Volume 428, pp. 377 - 384
Density functional theory calculations corrected by on-site Coulomb interactions have been performed on CeO (111) surfaces doped with three different... 
DFT + U | CeO | Metal doping | CO oxidation | Oxygen vacancy
Journal Article
Applied Surface Science, ISSN 0169-4332, 01/2018, Volume 428, p. 377
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.apsusc.2017.09.120... 
Transition metal compounds | Catalysis
Journal Article
Applied Surface Science, ISSN 0169-4332, 01/2018, Volume 428, pp. 377 - 384
Transition metal dopants can be new reduction centres when oxygen vacancies form at doped CeO (111), where one- or two-step reaction pathway exists for CO... 
CO oxidation | CeO2 | DFT + U | Metal doping | Oxygen vacancy
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2007, Volume 76, Issue 23
Journal Article
Physical Review Letters, ISSN 0031-9007, 12/2016, Volume 117, Issue 27, p. 279602
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2019, Volume 21, Issue 36, pp. 19987 - 19994
Cerium dioxide (CeO2) shows wide catalytic applications by virtue of its excellent oxygen storage capacity. The CeO2(100) surface has aroused particular... 
Journal Article
ISSN 1463-9076, 9/2019, Volume 21, Issue 36, pp. 19987 - 19994
Cerium dioxide (CeO 2 ) shows wide catalytic applications by virtue of its excellent oxygen storage capacity. The CeO 2 (100) surface has aroused particular... 
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 10/2005, Volume 109, Issue 42, pp. 19560 - 19562
Methanol adsorption on clean and hydrated anatase TiO2(001)-1 × 1 is studied using density functional theory calculations and first principles molecular... 
METHANOL | PARTICLES | STABILITY | NANOCRYSTALS | SUM-FREQUENCY GENERATION | ENERGETICS | CHEMISTRY, PHYSICAL | ALUMINA | WATER | Absorption and adsorption | Gases | Analysis | Molecular dynamics | Structure | Properties | Titanium dioxide
Journal Article
Surface Science, ISSN 0039-6028, 02/2015, Volume 632, pp. 164 - 173
Density functional theory calculations with on-site Coulomb interaction correction (DFT + U) have been performed to study the structures and catalytic... 
Surface reconstruction | DFT + U | Electron localization | CO oxidation | Cerium dioxide | Oxygen vacancy
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 02/2019, Volume 123, Issue 6, pp. 3505 - 3511
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2016, Volume 116, Issue 8
By performing density functional theory calculations corrected by an on site Coulomb interaction, we find that the defects at the CeO sub(2)(111) surface... 
Metal oxides | Scanning tunneling microscopy | Oxygen | Coulomb friction | Vacancies | Surface defects | Clusters | Density functional theory
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2016, Volume 116, Issue 8
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 5/2016, Volume 22, Issue 5, pp. 1 - 10
Titanium dioxide (TiO2) is an important metal oxide that has been used in many different applications. TiO2 has also been widely employed as a model system to... 
Theoretical and Computational Chemistry | Surface reconstruction | Chemistry | Structural evolution | Genetic algorithm | Characterization and Evaluation of Materials | Density functional theory | Molecular Medicine | Titanium dioxide | Computer Applications in Chemistry | Computer Appl. in Life Sciences
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 36, pp. 19987 - 19994
Cerium dioxide (CeO2) shows wide catalytic applications by virtue of its excellent oxygen storage capacity. The CeO2(100) surface has aroused particular... 
Reconstruction | Pyramids | Carbon dioxide | Catalytic activity | Thermal stability | Free energy | Storage capacity | Polarity | Density functional theory | Oxidation | Catalysis | Carbon monoxide | Heat of formation | Cerium oxides | Surface energy
Journal Article
Chinese Chemical Letters, ISSN 1001-8417, 10/2019
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 05/2016, Volume 22, Issue 5, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s00894-016-2977-1 Titanium... 
Heterogeneous catalysis | Algorithms | Specific gravity | Analysis | Force and energy | Genetic research | Density functionals | Titanium dioxide
Journal Article
Journal of Physical Chemistry Letters, 04/2011, Volume 2, Issue 7, pp. 725 - 734
Journal Article
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