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The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2012, Volume 116, Issue 19, pp. 10439 - 10450
We examine a large number of DFT calculations regarding the chemistry of oxide surfaces and show that their qualitative conclusions can be predicted by using a... 
DEFECT FORMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | HALOGEN ADSORPTION | NANOSCIENCE & NANOTECHNOLOGY | CO OXIDATION | LOW-INDEX SURFACES | RUTILE TIO2 | DENSITY-FUNCTIONAL THEORY | OXYGEN-VACANCY FORMATION | ELECTRONIC-STRUCTURE | CHEMICAL-PROPERTIES | MOLECULAR-OXYGEN
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 02/2017, Volume 669, pp. 150 - 155
[Display omitted] •Diffusion of Ag on Au(110) is strongly anisotropic.•Cross-channel diffusion occurs by exchange, which implies terrace incorporation of... 
Steps | Metallic surfaces | Gold | Silver | Low-index surfaces | Atomistic dynamics | Kinks | Diffusion | SELF-DIFFUSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GOLD NANORODS | CHEMISTRY, PHYSICAL | SIMULATION | EMBEDDED-ATOM-METHOD | TEMPERATURE | METALS | CRYSTAL-GROWTH | DYNAMICS | Molecular dynamics | Incorporation | Anisotropy | Activation energy
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 08/2017, Volume 9, Issue 31, pp. 26107 - 26117
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2016, Volume 7, Issue 4, pp. 632 - 641
Journal Article
ACS Catalysis, ISSN 2155-5435, 10/2015, Volume 5, Issue 10, pp. 6187 - 6199
Doped metal oxide catalysts can be optimized by identifying dopant metal/host oxide combinations that exhibit synergistic interactions not present in the... 
palladium | ceria | DFT | ab initio thermodynamics | methane oxidation | CATALYTIC COMBUSTION | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | ELASTIC BAND METHOD | COMPLETE OXIDATION | LOW-INDEX SURFACES | H BOND ACTIVATION | PD NANOPARTICLES | OXYGEN VACANCY FORMATION | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 12/2019, Volume 126, Issue 23, p. 235301
Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal... 
ELECTRONIC-PROPERTIES | PHYSICS, APPLIED | PHOTOLUMINESCENCE PROPERTIES | PHOTOCATALYTIC ACTIVITY | THERMODYNAMIC STABILITY | EQUILIBRIUM MORPHOLOGY | AB-INITIO CALCULATIONS | OPTICAL-PROPERTIES | FREE-ENERGIES | LOW-INDEX SURFACES | HYDROTHERMAL SYNTHESIS
Journal Article
by Li, HY and Wang, HF and Guo, YL and Lu, GZ and Hu, P
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 2011, Volume 47, Issue 21, pp. 6105 - 6107
Using first principles calculations for O vacancy diffusion on CeO2(111), we locate a surface diffusion mechanism, the two-step O vacancy exchange one, which... 
TRANSITION | OXIDATION | BEHAVIOR | METAL | MICROSCOPIC OBSERVATIONS | CHEMISTRY, MULTIDISCIPLINARY | LOW-INDEX SURFACES | ELECTRONIC-STRUCTURE
Journal Article
Catalysis Today, ISSN 0920-5861, 05/2014, Volume 226, pp. 2 - 13
The data reported in the literature concerning the structure, the morphology and porosity, the physicochemical properties and the surface properties of... 
VANADIUM-OXIDE | HYDROXYL-GROUPS | CATALYTIC ALUMINAS | CHEMISTRY, PHYSICAL | FT-IR | GAMMA-ALUMINA | LOW-INDEX SURFACES | ENGINEERING, CHEMICAL | INFRARED-SPECTRA | PHASE-TRANSFORMATIONS | CHEMISTRY, APPLIED | MAS NMR | METAL-OXIDES | Analysis | Green technology | Aluminum oxide
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2019, Volume 20, Issue 16, pp. 2074 - 2081
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 02/2006, Volume 110, Issue 5, pp. 2256 - 2262
Cerium dioxide, CeO2, plays an important role in catalysis, due to its ability to store and release oxygen depending on the conditions present in the catalyst... 
AUGMENTED-WAVE METHOD | DEFECTS | OXIDE | MGO | CHEMISTRY, PHYSICAL | CEO2 | BAND THEORY | BULK | LOW-INDEX SURFACES | ELECTRONIC-STRUCTURE | Cerium | Research | Adsorption | Structure | Nitric oxide | Electric properties
Journal Article
Physical Review Letters, ISSN 0031-9007, 01/2009, Volume 102, Issue 2, p. 026101
One of the most topical issues surrounding oxygen vacancies on CeO2(111) is the relative stability of surface and subsurface defects. Using density-functional... 
CERIA | OXIDE | PHYSICS, MULTIDISCIPLINARY | LOW-INDEX SURFACES | OXYGEN | DEFECTS | DISTRIBUTION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | ELECTRONS | STABILITY | RELAXATION | VACANCIES | PERIODICITY | FUNCTIONALS | Materials Science and Semiconductors
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2008, Volume 112, Issue 23, pp. 8643 - 8648
The limiting steps of CO oxidation catalyzed by ceria via the Mars−van Krevelen reaction mechanism are identified and investigated by means of density... 
C: Surfaces, Interfaces, Catalysis | RHODIUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | DIOXIDE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LOW-INDEX SURFACES | CEO2 SURFACES | CATALYSTS | ELECTRONIC-STRUCTURE
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 02/2018, Volume 10, Issue 6, pp. 5475 - 5484
Journal Article
CHEMISTRY-A EUROPEAN JOURNAL, ISSN 0947-6539, 06/2014, Volume 20, Issue 23, pp. 6915 - 6926
Density functional theory (DFT) calculations are used to explore water adsorption and activation on different -Ga2O3 surfaces, namely (001), (100), (110), and... 
DECOMPOSITION | TOTAL-ENERGY CALCULATIONS | gallium | CHEMISTRY, MULTIDISCIPLINARY | LOW-INDEX SURFACES | HYDROGEN EVOLUTION | density functional calculations | ALPHA-GA2O3 | OXYGEN EVOLUTION | HEMATITE | surfaces | ANATASE | photocatalysis | DENSITY-FUNCTIONAL THEORY | water adsorption | CRYSTAL FACES | Thermodynamics | Chemical properties | Adsorption | Hydrogen | Analysis
Journal Article
Surface Science, ISSN 0039-6028, 2008, Volume 602, Issue 22, pp. L131 - L134
Low energy electron diffraction shows a (√3 × √3) R30° reconstruction on O-polar ZnO surfaces after a tube furnace annealing process commonly used to create... 
Interface dipole | Surface relaxation and reconstruction | Low index single crystal surfaces | Zinc oxide | Semiconducting surfaces | X-ray photoelectron spectroscopy | Low energy electron diffraction | Hydrogen | X-ray spectroscopy
Journal Article
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