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The Journal of Physical Chemistry B, ISSN 1520-6106, 08/2006, Volume 110, Issue 32, pp. 15878 - 15886
Low-coordinated (LC) ions at the MgO surface (noted Mg2+ LC and O2- LC with L = 1−5), located on monatomic and diatomic steps, corners, step divacancies, and... 
MAGNESIUM-OXIDE | HYDROXYL-GROUPS | ATOMIC-FORCE MICROSCOPY | X-RAY | CHEMISTRY, PHYSICAL | DEFECT SITES | CLUSTER MODEL | MGO SURFACES | GAMMA-ALUMINA | INITIO MOLECULAR-DYNAMICS | POLYCRYSTALLINE MGO | Density functionals | Quantum chemistry | Structure | Magnesium oxide | Analysis | Electric properties | Chemical Sciences | Catalysis
Journal Article
Catalysis Today, ISSN 0920-5861, 06/2014, Volume 228, pp. 212 - 218
The oxidative coupling of methane over Mn/Na WO /SiO has been investigated at reaction conditions suitable for industrial applications up to 10 bar in a fixed... 
Maximum yield | Oxidative coupling of methane | High pressure | Temporal analysis of products | PROMOTED MGO | CHEMISTRY, PHYSICAL | OXIDE CATALYSTS | ENGINEERING, CHEMICAL | Mn/Na2WO4/SiO2 | KINETICS | BED CHROMATOGRAPHIC REACTOR | MN/NA2WO4/SIO2 CATALYST | RADICALS | CHEMISTRY, APPLIED | TRANSIENT | Methane | Analysis
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 08/2014, Volume 47, Issue 8, pp. 2612 - 2620
Conspectus Recent advances in the synthesis and characterization of small, essentially molecular metal complexes and metal clusters on support surfaces have... 
GOLD | HYDROGENATION | RHODIUM CLUSTERS | MGO | LIGANDS | COMPLEXES | STRUCTURAL-CHARACTERIZATION | GENESIS | CO OXIDATION | CHEMISTRY, MULTIDISCIPLINARY | ZEOLITE | Chemical properties | Research | Metal catalysts | Organometallic compounds
Journal Article
Surface Science, ISSN 0039-6028, 11/2007, Volume 601, Issue 21, pp. 5034 - 5041
Journal Article
Surface and Interface Analysis, ISSN 0142-2421, 11/2015, Volume 47, Issue 11, pp. 1001 - 1008
The introduction of a halide (Br, I) onto MgO leads to obtaining catalysts whose catalytic activity in transfer hydrogenation of acrolein with ethanol is... 
Hammett indicators | surface‐sensitive methods | XPS | modified MgO catalysts | acidic/basic sites titration | catalytic transfer hydrogenation | surface-sensitive methods | Catalysts | Hydrogenation | Magnesium oxide
Journal Article
Surface Science, ISSN 0039-6028, 2003, Volume 525, Issue 1, pp. 13 - 23
The adsorption of CO on regular and defect sites of MgO(0 0 1) surface has been studied theoretically using embedded cluster models by DFT/B3LYP method. The... 
Magnesium oxides | Clusters | Oxygen | Density functional calculations | Carbon monoxide | MGO SURFACE | magnesium oxides | 001 SURFACE | carbon monoxide | CHEMISTRY, PHYSICAL | RELAXATION | HARTREE-FOCK | density functional calculations | BONDING MECHANISM | OXIDE SURFACES | CARBON-MONOXIDE | oxygen | AG/MGO INTERFACE | clusters | ELECTRONIC-STRUCTURE
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 11/2018, Volume 711, pp. 48 - 54
[Display omitted] •Au or Cl adsorption on the 1I-terminated BiOI (0 0 1) surface is investigated.•Au/BiOI and Cl/BiOI systems possess the better utilization of... 
Electronic property | First-principles calculation | Photocatalytic mechanism | BiOI | HETEROJUNCTION | MGO SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | VISIBLE-LIGHT | IRRADIATION | NANOCOMPOSITES | OXYGEN VACANCY | 1ST-PRINCIPLES | CHARGE-TRANSFER | Adsorption | Optical properties
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2005, Volume 109, Issue 16, pp. 8040 - 8048
The adsorption of Au atoms at the surface of MgO and the formation of Au dimers have been studied by means of first principles DFT supercell calculations. Au... 
THIN-FILMS | GOLD | MOLECULAR-DYNAMICS | MGO | CO ADSORPTION | AG ATOMS | TRANSITION-METAL ATOMS | SITES | CHEMISTRY, PHYSICAL | VACANCIES | PD ATOMS | Density functionals | Usage | Gold compounds | Chemical properties | Magnesium compounds | Optical properties | Chemical Sciences
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2014, Volume 53, Issue 33, pp. 8774 - 8778
Density functional calculations yield energy barriers for H ion by oxygen radical sites in Li‐doped MgO that are much smaller (12±6 kJ mol−1) than the barriers... 
active sites | density functional calculations | Li‐doped MgO | CH activation | magnesium oxide | C-H activation | Li-doped MgO | ENERGY | ACTIVE-SITE | REACTIVITY | MECHANISMS | CENTERS | CHEMISTRY, MULTIDISCIPLINARY | MGO | MORPHOLOGY | Methane | Catalysis | Electron microscopy | Analysis | Magnesium oxide | Methyl radicals | Catalysts | Barriers | Activation | Mathematical models | Corners
Journal Article
Applied Surface Science, ISSN 0169-4332, 01/2020, Volume 500, p. 144254
[Display omitted] •The more favorable adsorption sites for are on one (or two) Ca cations.•C2H5OH-surface distance is in the range of 2.3–2.5 Å; with E ads is... 
CaO | First principles | Calcium oxide | DFT | C2H5OH | Ethanol | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | OPTICAL-PROPERTIES | CHEMISTRY, PHYSICAL | STATE | TOTAL-ENERGY CALCULATIONS | TRANSESTERIFICATION | WASTE | OIL | MGO | CAO 100 | BIODIESEL | MATERIALS SCIENCE, COATINGS & FILMS | ELECTRONIC-STRUCTURE
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 2018, Volume 123, Issue 13, pp. 8133 - 8144
We have investigated the properties of defects in MnO bulk and at (100) surfaces, as used in catalytic applications, using hybrid-level density functional... 
DEFECT STRUCTURE | POINT-DEFECTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTRICAL-PROPERTIES | CO2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | ADSORPTION | MANGANESE OXIDE | DOPED MGO | CATALYSTS | AB-INITIO CALCULATION | ELECTRONIC-STRUCTURE
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 04/2019, Volume 141, Issue 14, pp. 5623 - 5627
The interaction of water with metal oxides controls their activity and stability in heterogeneous catalysis and electrocatalysis. In this work, we combine... 
OXYGEN | LOW-TEMPERATURE OXIDATION | MGO | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | ELECTROCHEMICAL OXIDATION
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 2015, Volume 6, Issue 12, pp. 2310 - 2314
Journal Article
Journal of the Korean Physical Society, ISSN 0374-4884, 11/2018, Volume 73, Issue 9, pp. 1324 - 1328
By employing ab-initio total-energy and electronic-structure calculations based on the density-functional theory, we studied the effects of surface strain ε s... 
MgO | Adsorption | Surface defects | Theoretical, Mathematical and Computational Physics | Physics, general | Surface strain | Physics | Particle and Nuclear Physics | Ab-initio calculations | GOLD | CLUSTERS | PHYSICS, MULTIDISCIPLINARY | CATALYZED OXIDATION | TRANSITION-METAL ATOMS | DYNAMICS | DIFFUSION | 물리학
Journal Article