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1. Full Text Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst
by Green, IX and Tang, WJ and Neurock, M and Yates, JT
SCIENCE, ISSN 0036-8075, 08/2011, Volume 333, Issue 6043, pp. 736 - 739
The prevailing view of CO oxidation on gold-titanium oxide (Au/TiO2) catalysts is that the reaction occurs on metal sites at the Au/TiO2 interface. We observed... 
GOLD NANOPARTICLES | OXYGEN | TEMPERATURE | CLUSTERS | CARBON-MONOXIDE | FTIR | MULTIDISCIPLINARY SCIENCES | SUPPORTED AU NANOPARTICLES | ADSORPTION | TIO2 | Nanoparticles | Titanium | Gold | Oxidation | Catalysts | Spectrum analysis
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2. Full Text Perspectives on the first principles elucidation and the design of active sites
by Neurock, Matthew
Journal of Catalysis, ISSN 0021-9517, 05/2003, Volume 216, Issue 1-2, pp. 73 - 88
First principle quantum chemical methods and atomistic simulations are used to probe active sites, ensembles, and reaction environments and assist in their... 
Bimetallics | CO oxidation | Catalyst design | Hydrogenation | PdAu | Kinetic Monte Carlo simulation | DFT | Active sites | Vinylacetate synthesis | Solution effects | Quantum chemical calculations | Hydrocarbon coupling | Bifunctional mechanism | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | RUTHENIUM AD-ATOMS | hydrogenation | CARBON-MONOXIDE | PT-RU ALLOYS | MOLECULAR-DYNAMICS | solution effects | active sites | SURFACE-REACTIONS | bimetallics | ENGINEERING, CHEMICAL | vinylacetate synthesis | QUANTUM-CHEMISTRY | bifunctional mechanism | hydrocarbon coupling | quantum chemical calculations | MONTE-CARLO SIMULATION | kinetic Monte Carlo simulation | ETHYLENE HYDROGENATION | catalyst design | WAVE BASIS-SET | Palladium catalysts | Monte Carlo method | Dehydrogenation | Hydrogen | Alloys | Vinyl acetate
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3. Full Text Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis
by Bhushan N. Zope and David D. Hibbitts and Matthew Neurock and Robert J. Davis
Science, ISSN 0036-8075, 10/2010, Volume 330, Issue 6000, pp. 74 - 78
The selective oxidation of alcohols in aqueous phase over supported metal catalysts is facilitated by high-pH conditions. We have studied the mechanism of... 
Liquids | Hydroxides | Ethanol | Catalysts | REPORTS | Chemical bases | Atoms | Oxidation | Peroxides | Alcohols | LOW-TEMPERATURE OXIDATION | AQUEOUS-PHASE OXIDATION | ALCOHOL OXIDATION | GLYCEROL | SUPPORTED GOLD NANOPARTICLES | CARBON-MONOXIDE | METAL-CATALYSTS | MULTIDISCIPLINARY SCIENCES | AU NANOPARTICLES | AEROBIC OXIDATION | CO OXIDATION | Gold | Water chemistry | Oxidation-reduction reaction | Catalysis | Chemical properties | Research | Observations | Chemical reactions | Catalytic oxidation | Aqueous chemistry | Ethyl alcohol | Density functional theory
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4. Full Text Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts
by Hibbitts, David D and Neurock, Matthew and Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Journal of Catalysis, ISSN 0021-9517, 03/2013, Volume 299, Issue C, pp. 261 - 271
The selective oxidation of ethanol on supported Pd is catalytically promoted by the presence of hydroxide species on the Pd surface as well as in solution.... 
Ethanol oxidation | DFT | Alcohol oxidation | Aqueous phase | Solvent effects | Pd | PALLADIUM | GLYCEROL | AB-INITIO | CHEMISTRY, PHYSICAL | ELECTROCATALYSTS | ENGINEERING, CHEMICAL | PSEUDOPOTENTIALS | METAL | PHASE OXIDATION | SURFACES | DEACTIVATION | Palladium catalysts | Hydroxides | Alcohol, Denatured | Dehydrogenation | Oxidation-reduction reaction | Alcohol | Palladium | Chemical properties | Hydrogen-ion concentration | Environmental Molecular Sciences Laboratory | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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5. Full Text Electronic Factors Governing Ethylene Hydrogenation and Dehydrogenation Activity of Pseudomorphic PdML/Re(0001), PdML/Ru(0001), Pd(111), and PdML/Au(111) Surfaces
by Pallassana, Venkataraman and Neurock, Matthew
Journal of Catalysis, ISSN 0021-9517, 04/2000, Volume 191, Issue 2, pp. 301 - 317
chemisorption | LFER | Evans–Polanyi relation | density functional theory | palladium | ethyl | dehydrogenation | bimetallic overlayers | ethylene | hydrogenation | vinyl | Chemisorption | Vinyl | Dehydrogenation | Ethylene | Density functional theory | Palladium | Bimetallic overlayers | Evans-Polanyi relation | Hydrogenation | Ethyl
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6. Full Text Engineering Molecular Transformations for Sustainable Energy Conversion
by Neurock, Matthew and Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Industrial & Engineering Chemistry Research, ISSN 0888-5885, 11/2010, Volume 49, Issue 21, pp. 10183 - 10199
Future strategies for sustainable energy production will undoubtedly require processes and materials that can efficiently convert renewable resources into... 
Kinetics, Catalysis, and Reaction Engineering | 1ST-PRINCIPLES ANALYSIS | ENGINEERING, CHEMICAL | ELECTROCATALYTIC OXIDATION | AMMONIA-SYNTHESIS | SELECTIVE HYDROGENATION | OXYGEN REDUCTION | PALLADIUM-CATALYZED SYNTHESIS | NITRIC-OXIDE | MONTE-CARLO-SIMULATION | ELECTROCHEMICAL ACTIVATION | 1ST PRINCIPLES | ELECTRON TRANSFER | FORECASTING | ENERGY SOURCE DEVELOPMENT | ENZYMES | PERFORMANCE | RENEWABLE ENERGY SOURCES | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | SUSTAINABLE DEVELOPMENT | Environmental Molecular Sciences Laboratory | ENERGY PLANNING, POLICY AND ECONOMY | HETEROGENEOUS CATALYSIS
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7. Full Text A first principles analysis of the hydrogenation of C 1C 4 aldehydes and ketones over Ru(0 0 0 1)
by Sinha, Nishant K and Neurock, Matthew
Journal of Catalysis, ISSN 0021-9517, 11/2012, Volume 295, pp. 31 - 44
The structure and degree of substitution of C C oxygenate molecules can influence their chemisorption and reactivity on metal surfaces. Gradient-corrected... 
Kinetic Monte Carlo simulation | Ruthenium | Ketones | Surface kinetics | Density functional theory | Aldehydes | Hydrogenation
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8. Full Text Spectroscopic observation of dual catalytic sites during oxidation of CO on a Au/TiO 2 catalyst
by Green, Isabel Xiaoye and Tang, Wenjie and Neurock, Matthew and Yates Jr, John T
Science, ISSN 0036-8075, 08/2011, Volume 333, Issue 6043, pp. 736 - 739
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9. Full Text Catalytic consequences of acid strength in the conversion of methanol to dimethyl ether
by Carr, Robert T and Neurock, Matthew and Iglesia, Enrique and Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Journal of Catalysis, ISSN 0021-9517, 2011, Volume 278, Issue 1, pp. 78 - 93
Dimethyl ether synthesis on solid acids occurs via direct reactions of two co-adsorbed CH OH molecules because methyl cations at transition states are... 
Deprotonation energy | Keggin | Polyoxometalate | Methanol conversion | Density functional theory | Dehydration | Acid strength | BEA | MECHANISM | SURFACE METHOXY | AB-INITIO | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | ZEOLITIC PROTONS | SOLID ACIDS | ENGINEERING, CHEMICAL | H-Y | INFRARED PHOTOACOUSTIC-SPECTROSCOPY | GAS-PHASE | WAVE BASIS-SET | Methyl ether | Methanol | METHANOL | ION PAIRS | STABILITY | SPATIAL DISTRIBUTION | SOLVATION | CATIONS | CHARGE DISTRIBUTION | DEHYDRATION | CONFINEMENT | DIRECT REACTIONS | Environmental Molecular Sciences Laboratory | METHYL ETHER | ZEOLITES | ELECTROSTATICS | 10 SYNTHETIC FUELS | FUNCTIONALS
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10. Full Text Promotional effects of chemisorbed oxygen and hydroxide in the activation of C–H and O–H bonds over transition metal surfaces
by Hibbitts, David and Neurock, Matthew
Surface Science, ISSN 0039-6028, 08/2016, Volume 650, Issue C, pp. 210 - 220
Electronegative coadsorbates such as atomic oxygen (O⁎) and hydroxide (OH⁎) can act as Brønsted bases when bound to Group 11 as well as particular Group 8–10... 
Density functional theory | Transition metal surfaces | Oxygen | Hydroxide | Charge analysis | C–H and O–H activation | C-H and O-H activation | FORMIC-ACID | PHYSICS, CONDENSED MATTER | SELECTIVE OXIDATION | CHEMISTRY, PHYSICAL | ACETIC-ACID | GENERALIZED GRADIENT APPROXIMATION | INITIO MOLECULAR-DYNAMICS | ATOMIC OXYGEN | CATALYTIC-OXIDATION | DENSITY-FUNCTIONAL THEORY | ACID-BASE REACTIONS | CARBOXYLIC-ACIDS | Methane | Hydroxides | Transition metal compounds | Analysis | Density functionals | Specific gravity | Silver | Transition metals | Metal surfaces | Methyl alcohol | Barriers | Surface chemistry | Activation
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11. Full Text Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry
by Peters, BK and Rodriguez, KX and Reisberg, SH and Beil, SB and Hickey, DP and Kawamata, Y and Collins, M and Starr, J and Chen, LR and Udyavara, S and Klunder, K and Gorey, TJ and Anderson, SL and Neurock, M and Minteer, SD and Baran, PS
SCIENCE, ISSN 0036-8075, 02/2019, Volume 363, Issue 6429, pp. 838 - 838
Reductive electrosynthesis has faced long-standing challenges in applications to complex organic substrates at scale. Here, we show how decades of research in... 
SILICA-GEL | DISSOLVING METAL REDUCTION | MOLECULAR-ORBITAL METHODS | SOLVATED ELECTRONS | CRYSTAL-STRUCTURE | MULTIDISCIPLINARY SCIENCES | FINDING SADDLE-POINTS | ULTRASOFT PSEUDOPOTENTIALS | ELECTROCHEMICAL REDUCTION | AROMATIC-COMPOUNDS | BIRCH REDUCTION | Electrolytes | Batteries | Lithium cells | Electrochemistry | Oxidation-reduction reaction | Chemical properties | Research | Chemical research | Additives | Aluminum | Metals | Lithium | Sacrificial anodes | Substrates | Rechargeable batteries | Lithium-ion batteries | Aromatics | Couplings | Organic chemistry | Ammonia | Reduction | Electrode materials | Sodium | Chemists | Deoxygenation | Magnesium
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12. Full Text Engineering Molecular Transformations for Sustainable Energy Conversion
by Neurock, Matthew and Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Industrial and Engineering Chemistry Research, ISSN 0888-5885, 11/2010, Volume 49, Issue 21
catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)
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13. Full Text Mechanistic Insights on the Hydrogenation of α,β-Unsaturated Ketones and Aldehydes to Unsaturated Alcohols over Metal Catalysts
by Ide, Matthew S and Hao, Bing and Neurock, Matthew and Davis, Robert J
ACS Catalysis, ISSN 2155-5435, 04/2012, Volume 2, Issue 4, pp. 671 - 683
The selective hydrogenation of unsaturated ketones (methyl vinyl ketone and benzalacetone) and unsaturated aldehydes (crotonaldehyde and cinnamaldehyde) was... 
gold | ruthenium | platinum | selective hydrogenation | α,β-unsaturated ketones | density functional theory | palladium | α,β-unsaturated aldehydes | LIQUID-PHASE HYDROGENATION | alpha,beta-unsaturated aldehydes | SUPPORTED GOLD NANOPARTICLES | CINNAMALDEHYDE HYDROGENATION | CHEMISTRY, PHYSICAL | CARBONYL-COMPOUNDS | RUTHENIUM CATALYSTS | RU-SN CATALYSTS | CHEMOSELECTIVE HYDROGENATION | alpha,beta-unsaturated ketones | PARTICLE-SIZE | CROTONALDEHYDE HYDROGENATION
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14. Full Text First-Principles Analysis of Potential-Dependent Proton Coupled Electron Transfer between Polypyridyl–Ruthenium Complexes and Oxygen-Modified Graphene Electrodes
by Cai, Yu and Neurock, Matthew and Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Journal of Physical Chemistry. C, ISSN 1932-7447, 06/2014, Volume 118, Issue 23
catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)
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15. Full Text First-Principles Analysis of Potential-Dependent Proton Coupled Electron Transfer between Polypyridyl–Ruthenium Complexes and Oxygen-Modified Graphene Electrodes
by Cai, Yu and Neurock, Matthew and Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Journal of Physical Chemistry. C, ISSN 1932-7447, 05/2014, Volume 118, Issue 23
catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)
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16. Full Text Mechanistic Role of Water on the Rate and Selectivity of Fischer–Tropsch Synthesis on Ruthenium Catalysts
by Hibbitts, David D and Loveless, Brett T and Neurock, Matthew and Iglesia, Enrique
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2013, Volume 52, Issue 47, pp. 12273 - 12278
Water increases Fischer–Tropsch synthesis (FTS) rates on Ru through H‐shuttling processes. Chemisorbed hydrogen (H*) transfers its electron to the metal and... 
density functional calculations | heterogeneous catalysis | kinetics | hydrogenation | Fischer–Tropsch synthesis | FischerTropsch synthesis | COBALT CATALYSTS | HYDROCARBONS | DECOMPOSITION | OXIDE SURFACE | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | ASSISTED CO DISSOCIATION | HYDROGEN | Fischer-Tropsch synthesis | DEACTIVATION MECHANISM | CARBON-MONOXIDE | DENSITY-FUNCTIONAL THEORY | Heterogeneous catalysis | Hydrogenation | Ruthenium | Hydrogen storage | Synthesis | Chain reactions | Chains | Selectivity | Carbon monoxide | Catalysis
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17. Full Text First-principles analysis of potential-dependent proton coupled electron transfer between polypyridyl–ruthenium complexes and oxygen-modified graphene electrodes
by Cai, Yu and Neurock, Matthew and Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Journal of Physical Chemistry. C, ISSN 1932-7447, 05/2014, Volume 118, Issue 23
Proton coupled electron transfer reactions which are pervasive throughout electrochemistry control a number of energy conversion strategies. First-principles... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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18. Full Text Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations
by Mei, Donghai and Neurock, Matthew and Smith, C. Michael and Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Journal of Catalysis, ISSN 0021-9517, 2009, Volume 268, Issue 2, pp. 181 - 195
An ab initio kinetic Monte Carlo simulation was constructed to follow the kinetics and the molecular transformation involved in the selective hydrogenation of... 
Density functional theory | Selective hydrogenation | Kinetic Monte Carlo | Kinetics | Acetylene–ethylene mixtures | Pd/Ag alloys | Acetylene-ethylene mixtures | THERMAL EVOLUTION | EXCESS ETHYLENE | CHEMISTRY, PHYSICAL | ENGINEERING, CHEMICAL | TEMPERATURE-PROGRAMMED-REACTION | REACTION PATHWAY | SUPPORTED PALLADIUM CATALYST | CARBON-MONOXIDE | ALKYNE HYDROGENATION | PARTICLE-SIZE | ETHENE-RICH STREAMS | Monte Carlo method | Palladium | Hydrogenation | Alloys | Acetylene | ETHANE | HYDROGENATION | ACETYLENE | 08 HYDROGEN | ADSORPTION | SIMULATION | MIXTURES | HYDROGEN | DEHYDROGENATION | DESORPTION | ETHYLENE | ALLOYS | AVAILABILITY | KINETICS | PARTIAL PRESSURE | FUNCTIONALS | TRANSFORMATIONS
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