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The Journal of Physical Chemistry C, ISSN 1932-7447, 05/2016, Volume 120, Issue 19, pp. 10691 - 10697
MoS2 nanolayers are versatile systems for new energy technologies such as spintronics and optoelectronic or (electro)­catalytic materials, and for current... 
ELECTRONIC-PROPERTIES | SQUARE-PLANAR | PROMOTER ATOMS | MOLYBDENUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | SITES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HAADF-STEM | HYDRODESULFURIZATION CATALYSTS | SULFIDE | COBALT
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2015, Volume 54, Issue 23, pp. 6824 - 6827
Journal Article
Journal of Catalysis, ISSN 0021-9517, 07/2016, Volume 339, pp. 242 - 255
[Display omitted] •Mechanisms for zeolite dealumination are unraveled by DFT calculations.•Water molecules adsorb on Al, in anti to Brønsted acid sites, before... 
Extra-framework aluminum | Dealumination | Pentahedral aluminum | ZSM-5 | Faujasite | SSZ-13 | Mordenite | Density functional theory | Zeolite | ACID | ACTIVE-SITES | CHEMISTRY, PHYSICAL | HYDROXYL NESTS | INITIO MOLECULAR-DYNAMICS | ENGINEERING, CHEMICAL | DESILICATION | NMR | Y-ZEOLITE | HIGH-RESOLUTION AL-27 | Zeolites | Thermodynamics | Adsorption | Specific gravity | Bonds | Density functionals | Catalysis | Chemical Sciences
Journal Article
Journal of Catalysis, ISSN 0021-9517, 05/2015, Volume 325, pp. 35 - 47
Journal Article
Applied Catalysis A: General, ISSN 0926-860X, 01/2020, Volume 590, p. 117332
Loss of catalyst activity and selectivity with time-on-stream are one of the greatest limitations for the industrial use of Cobalt based Fischer-Tropsch (FT)... 
Deactivation | Catalysts | Coke | Hydrocarbons | Industrial applications | Oxidation | Selectivity | Catalysis | Speciation | Free energy | Deposition | Fischer-Tropsch process
Journal Article
Microporous and Mesoporous Materials, ISSN 1387-1811, 06/2014, Volume 191, Issue June, pp. 82 - 96
Journal Article
Journal of Catalysis, ISSN 0021-9517, 02/2019, pp. 118 - 129
By using density functional theory (DFT) and ab initio molecular dynamics, we investigate the dehydrogenation reactivity of 13 atoms platinum cluster supported... 
Platinum cluster | DFT | Dehydrogenation | Reforming catalyst | Alumina
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2009, Volume 48, Issue 16, pp. 2891 - 2893
Amorphization tunes acidity: Pseudo‐bridging silanols, suggested as versatile Brønsted acid groups by molecular modeling studies, are obtained by shifted... 
density functional calculations | acidity | surface chemistry | aluminosilicates | water adsorption | HYDROXYL-GROUPS | SILICA-ALUMINA | SIMULATION | GAMMA-ALUMINA SURFACES | LOW-TEMPERATURE | CHEMISTRY, MULTIDISCIPLINARY | NMR | PENTACOORDINATED ALUMINUM | MAGNETIC-RESONANCE | ZEOLITES | CATALYSTS
Journal Article
Journal of Catalysis, ISSN 0021-9517, 02/2019, Volume 370, pp. 118 - 129
[Display omitted] •The mechanism of methyl-cyclohexane dehydrogenation is decoded on Pt13/Al2O3.•The Pt13 cluster’s reconstruction challenges the... 
Reforming catalyst | Platinum cluster | DFT | Dehydrogenation | Alumina
Journal Article
Journal of Catalysis, ISSN 0021-9517, 02/2019, Volume 370, p. 118
By using density functional theory (DFT) and ab initio molecular dynamics, we investigate the dehydrogenation reactivity of 13 atoms platinum cluster supported... 
Adsorption | Dehydrogenation | Hydrogen | Analysis | Cyclohexane | Molecular dynamics | Density functionals | Activation energy | Aluminum oxide
Journal Article
Journal of Catalysis, ISSN 0021-9517, 2002, Volume 211, Issue 1, pp. 1 - 5
Despite numerous experimental studies devoted to the acid-base properties of γ-alumina, the precise nature of surface acid sites remains unsolved. Using... 
Brønsted acidity | Hydroxyl group | γ-alumina | Infrared analysis | DFT calculations | Catalyst support | Oxide surfaces | Surface chlorination
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 08/2018, Volume 122, Issue 34, pp. 19560 - 19574
The interaction of two common oxygenates, ethylene glycol (EG) and acetic acid (AA), with the main exposed (100) and (110) surfaces of γ-Al2O3 are investigated... 
Chemical Sciences
Journal Article
Applied Catalysis B: Environmental, ISSN 0926-3373, 04/2016, Volume 183, pp. 317 - 327
Journal Article
Journal of Catalysis, ISSN 0021-9517, 2011, Volume 284, Issue 2, pp. 215 - 229
Journal Article
Journal of Catalysis, ISSN 0021-9517, 04/2007, Volume 247, Issue 2, pp. 339 - 355
The adsorption of CO and C H molecules was investigated on Pd clusters supported on two relevant models of γ-alumina surfaces, the nonhydroxylated (100)... 
γ-Alumina | Support's effect | Ethylene (C | Metal-support interaction | Hydrogenation | Palladium clusters
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 2007, Volume 75, Issue 4
Journal Article
ChemCatChem, ISSN 1867-3880, 08/2019, Volume 11, Issue 16, pp. 3941 - 3951
Supported platinum‐based sub‐nanometric particles play a central role in many catalytic applications. In particular, platinum‐tin active phases supported on... 
Nanoparticles | tin | reconstruction | platinum | density functional theory | PLATINUM NANOCLUSTERS | CHEMISTRY, PHYSICAL | ADSORPTION | GAMMA-ALUMINA | DFT | PROPANE DEHYDROGENATION | CLUSTERS | SURFACE | PARTICLE-SIZE | PTSN CATALYSTS | Chemical Sciences | Catalysis
Journal Article