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Journal of Catalysis, ISSN 0021-9517, 01/2015, Volume 321, Issue C, pp. 39 - 50
The reaction mechanism of the hydrodeoxygenation of guaiacol to aromatic products has been studied by density functional theory calculations and microkinetic... 
Microkinetic modeling | Lignin | Guaiacol | Ruthenium | Hydrodeoxygenation | Deoxygenation | Density functional theory | ENERGY | ACCURATE | CHEMISTRY, PHYSICAL | ENGINEERING, CHEMICAL | OIL | FINDING SADDLE-POINTS | PHASE HYDRODEOXYGENATION | CATALYSTS
Journal Article
Journal of Catalysis, ISSN 0021-9517, 04/2015, Volume 324, Issue C, pp. 14 - 24
The hydrodeoxygenation of organic acids is often found to be a rate-controlling process during upgrading of biomass feedstocks into fuels. We developed a... 
Density functional theory | Ruthenium | Microkinetic model | Hydrodeoxygenation | Organic acid | Deoxygenation | ENERGY | ACCURATE | AQUEOUS-PHASE HYDROGENATION | CHEMISTRY, PHYSICAL | CATALYTIC DEOXYGENATION | ACETIC-ACID | ENGINEERING, CHEMICAL | FINDING SADDLE-POINTS | STEARIC-ACID | METAL | Phenylalanine | Models | Investigations
Journal Article
Journal of Catalysis, ISSN 0021-9517, 09/2013, Volume 305, pp. 56 - 66
The reaction mechanism of the decarboxylation and decarbonylation of propanoic acid to alkanes has been investigated over Pd(1 1 1) model surfaces by a... 
Microkinetic modeling | Decarbonylation | Decarboxylation | Deoxygenation | Density functional theory | Palladium | Propanoic acid | ENERGY | HYDROGENOLYSIS | MECHANISM | CHEMISTRY, PHYSICAL | CATALYTIC DEOXYGENATION | ACETIC-ACID | ENGINEERING, CHEMICAL | GAS SHIFT REACTION | METALS | BIODIESEL | FINDING SADDLE-POINTS | STEARIC-ACID | Models | Phenylalanine | Analysis
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 09/2016, Volume 55, Issue 37, pp. 11086 - 11090
In spite of decades of research, mineral growth models based on ion attachment and detachment rates fail to predict behavior beyond a narrow range of... 
microkinetic model | calcite | calcium carbonate | mineral growth | SATURATION INDEX | ACTIVITY RATIO | INSIGHT | CHEMISTRY, MULTIDISCIPLINARY | SOLUTION CHEMISTRY | CARBONATE | CLUSTERS | CRYSTAL-GROWTH | KINETICS | SURFACE | WATER | Density functionals | Calcite crystals | Analysis | Calcium carbonate | Growth models
Journal Article
Fuel, ISSN 0016-2361, 02/2016, Volume 165, Issue 165, pp. 306 - 315
Journal Article
Surface Science, ISSN 0039-6028, 2009, Volume 603, Issue 13, pp. 2138 - 2144
The water gas shift (WGS) reaction is an important reaction system and has wide applications in several processes. However, the mechanism of the reaction is... 
Reaction mechanism | Density functional theory | Water gas shift reaction | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | ADSORBED OXYGEN | FORMATE | AB-INITIO | CHEMISTRY, PHYSICAL | LOW-TEMPERATURE | COPPER-CATALYSTS | CU-ZNO | STRUCTURE SENSITIVITY | MICROKINETIC MODEL | SURFACES | Thermodynamics | Analysis | Models
Journal Article
Applied Catalysis A, General, ISSN 0926-860X, 05/2012, Volume 425-426, pp. 130 - 144
► C aromatics conversion is adequately modeled using single-event microkinetics. ► Combined entropic and energetic effects determine the product distribution.... 
Ethylbenzene dealkylation | Rational design | Xylene isomerization | Single-Event Microkinetic modeling | Catalyst optimization | Models | Zeolites | Analysis | Isomerization | Ethylbenzene | Catalysts | Dealkylation | Xylene | Mathematical models | Activation energy | Transalkylation
Journal Article
ACS Catalysis, ISSN 2155-5435, 12/2017, Volume 7, Issue 12, pp. 8641 - 8652
Understanding the influence of potential on electrochemical surface reaction kinetics remains a challenge in identifying catalytic materials for numerous... 
hydrogen evolution | electron transfer | symmetry factor | Marcus theory | electrocatalysis | microkinetic modeling | CHEMISORPTION | CO2 REDUCTION | EVOLUTION REACTION | CHEMISTRY, PHYSICAL | OXYGEN REDUCTION REACTION | MECHANISMS | CATALYST | IDENTIFICATION | elcctrocatalysis | FUNCTIONAL THEORY CALCULATIONS | ELECTROCHEMICAL HYDROGEN OXIDATION | SELECTIVITY
Journal Article
Journal of Catalysis, ISSN 0021-9517, 08/2016, Volume 340, Issue C, pp. 196 - 204
Dry reforming of methane (DRM) is a promising gateway technology for energy and fuels production that utilizes methane and CO , a common contaminant in natural... 
Methane | Pyrochlore | DFT | Microkinetic model | Reaction mechanism | Dry reforming | Syngas | SYNTHESIS GAS | OXIDATION | AUGMENTED-WAVE METHOD | MECHANISM | CONVERSION | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | INITIO MOLECULAR-DYNAMICS | ENGINEERING, CHEMICAL | HIGHER ALCOHOLS | BASIS-SET | SCHEMES | Gas fields | Digital rights (Intellectual property) | Zirconium | Analysis | Natural gas
Journal Article
ACS CATALYSIS, ISSN 2155-5435, 06/2019, Volume 9, Issue 6, pp. 4804 - 4809
In a recent article (ACS Catal. 2018, 8, 11119-11133), a comprehensive catalytic mechanism is proposed to explain the effects of residual water on the... 
modeling | DFT | WATER-GAS SHIFT | CHEMISTRY, PHYSICAL | mechanism | kinetic | microkinetic
Journal Article
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, ISSN 0013-4651, 08/2019, Volume 167, Issue 1, p. 13503
Journal Article
ACS CATALYSIS, ISSN 2155-5435, 03/2019, Volume 9, Issue 3, pp. 2501 - 2513
Asymmetric hydroformylation (AHF) of alkenes is a prototypical, complicated catalytic transformation with a mechanism that comprises three concurrent, isomeric... 
MECHANISTIC ASPECTS | ASYMMETRIC HYDROFORMYLATION | sensitivity analysis | DEUTERIOFORMYLATION | CHEMISTRY, PHYSICAL | STYRENE | REGIOSELECTIVITY | operando spectroscopy | LIGANDS | microkinetic modeling | INTERCEPTION | RHODIUM-CATALYZED HYDROFORMYLATION | hydroformylation | mechanism | kinetics | ENANTIOSELECTIVE HYDROFORMYLATION
Journal Article
Applied Catalysis B: Environmental, ISSN 0926-3373, 06/2018, Volume 225, pp. 298 - 306
Journal Article
APPLIED CATALYSIS A-GENERAL, ISSN 0926-860X, 05/2012, Volume 425, pp. 130 - 144
The Single-Event Microkinetic (SEMK) methodology has been applied towards "ethylbenzene dealkylation/xylene isomerization" under industrially relevant... 
P-XYLENE | CHEMISTRY, PHYSICAL | PT/US-Y ZEOLITES | Catalyst optimization | ENVIRONMENTAL SCIENCES | Rational design | Single-Event Microkinetic modeling | USY ZEOLITE | MEMBRANE REACTOR | Ethylbenzene dealkylation | FISCHER-TROPSCH SYNTHESIS | Xylene isomerization | MICROKINETIC MODEL | META-XYLENE | SHAPE-SELECTIVITY | RISER SIMULATOR
Journal Article