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1. Full Text Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?
by Kasiraju, Sashank and Grabow, Lars C and Argonne National Lab. (ANL), Argonne, IL (United States) and Univ. of California, Oakland, CA (United States) and Univ. of Houston, TX (United States)
AIChE Journal, ISSN 0001-1541, 03/2018, Volume 64, Issue 8
Not provided. 
Engineering
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2. Full Text Learning from the past: Are catalyst design principles transferrable between hydrodesulfurization and deoxygenation?
by Kasiraju, Sashank and Grabow, Lars C
AIChE Journal, ISSN 0001-1541, 08/2018, Volume 64, Issue 8, pp. 3121 - 3133
Molybdenum‐oxide (MoO 3 ) is a promising catalyst candidate for hydrodeoxygenation (HDO) of pyrolysis vapor or liquefaction products to renewable fuels or... 
hydrodeoxygenation | catalysis | computational chemistry (at solid surfaces) | molybdenum oxide | AUGMENTED-WAVE METHOD | TOTAL-ENERGY CALCULATIONS | MODEL COMPOUNDS | INITIO MOLECULAR-DYNAMICS | ENGINEERING, CHEMICAL | MOLYBDENUM CARBIDE CATALYSTS | BIOMASS PYROLYSIS | BIO-OIL | FINDING SADDLE-POINTS | DENSITY-FUNCTIONAL THEORY | HYDROTREATING CATALYSTS | Hydrogen sulfide | Thermodynamics | Pyrolysis | Transition metal compounds | Analysis | Force and energy | Density functionals | Thiophene | Catalysis | Potential energy | Oxygen | Vacancies | Catalysts | Liquefaction | Molybdenum trioxide | Knowledge management | Promotion | Molybdenum | Organic chemistry | Molybdenum disulfide | Molybdenum oxides | Deoxygenation | Reaction kinetics | Density functional theory | Kinetics | Hydrodesulfurization
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3. Full Text Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions
by Song, Yuying and Grabow, Lars C and Univ. of California, Oakland, CA (United States) and Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Industrial and Engineering Chemistry Research, ISSN 0888-5885, 09/2018, Volume 57, Issue 38, pp. 12715 - 12725
The diesel oxidation catalyst (DOC) is an essential component of modern vehicle emissions control systems. The pervasive challenge for low temperature... 
OXIDATION | ENGINEERING, CHEMICAL | AUGMENTED-WAVE METHOD | PT/AL2O3 | ADSORPTION ENERGIES | TOTAL-ENERGY CALCULATIONS | MODEL | DENSITY-FUNCTIONAL THEORY | BASIS-SET | TRANSITION-METALS | SURFACE-CHEMISTRY | Engineering
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4. Full Text H2 Oxidation over Supported Au Nanoparticle Catalysts: Evidence for Heterolytic H2 Activation at the Metal–Support Interface
by Whittaker, Todd and Kumar, K. B. Sravan and Peterson, Christine and Pollock, Meagan N and Grabow, Lars C and Chandler, Bert D
Journal of the American Chemical Society, ISSN 0002-7863, 12/2018, Volume 140, Issue 48, pp. 16469 - 16487
Water adsorbed at the metal-support interface (MSI) plays an important role in multiple reactions. Due to its importance in CO preferential oxidation (PrOx),... 
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5. Full Text Vertically Aligned MoS 2 /Mo 2 C hybrid Nanosheets Grown on Carbon Paper for Efficient Electrocatalytic Hydrogen Evolution
by Zhao, Zhenhuan and Qin, Fan and Kasiraju, Sashank and Xie, Lixin and Alam, Md Kamrul and Chen, Shuo and Wang, Dezhi and Ren, Zhifeng and Wang, Zhiming and Grabow, Lars C and Bao, Jiming and Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
ACS Catalysis, ISSN 2155-5435, 09/2017, Volume 7, Issue 10
Maximizing and creating active sites has been a general strategy to increase the performance of a catalyst. Because of the high electrocatalytic hydrogen... 
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6. Full Text Finite Size Effects in Submonolayer Catalysts Investigated by CO Electrosorption on Pt-sML/Pd(100)
by Yuan, QY and Doan, HA and Grabow, LC and Brankovic, SR and Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center and Argonne National Lab. (ANL), Argonne, IL (United States)
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 10/2017, Volume 139, Issue 39, pp. 13676 - 13679
A combination of scanning tunneling microscopy, subtractively normalized interfacial Fourier transform infrared spectroscopy (SNIFTIRS), and density functional... 
AUGMENTED-WAVE METHOD | ETHANOL ELECTROOXIDATION | CARBON-MONOXIDE | PLATINUM-MONOLAYER ELECTROCATALYSTS | DEPOSITION | INFRARED-SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | DOUBLE-LAYER | CHEMISTRY, MULTIDISCIPLINARY | LIMITED REDOX REPLACEMENT | SURFACES
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7. Full Text Experimental and First‐Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m‐Cresol to Toluene
by Omotoso, Taiwo O and Baek, Byeongjin and Grabow, Lars C and Crossley, Steven P
ChemCatChem, ISSN 1867-3880, 07/2017, Volume 9, Issue 14, pp. 2612 - 2612
The front cover artwork for Issue 14/2017 is provided by the groups of Professor Grabow (University of Houston) and Professor Crossley (University of... 
Toluene | Titanium oxides | Ruthenium | Colleges & universities | Chemical bonds | Electron density | Titanium dioxide | Direct conversion
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8. Full Text Cover Picture: Experimental and First‐Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m‐Cresol to Toluene (ChemCatChem 14/2017)
by Omotoso, Taiwo O and Baek, Byeongjin and Grabow, Lars C and Crossley, Steven P
ChemCatChem, ISSN 1867-3880, 07/2017, Volume 9, Issue 14, pp. 2610 - 2610
The Front Cover shows the transition state of the critical C−O scission step during the proton‐assisted dihydroxylation of cresol, a key step during the... 
hydrodeoxygenation | biomass upgrading | metal/support interface | supported catalysts | density functional theory | Ruthenium | Catalysts | Toluene | Catalytic activity | Nuclear fuels | Particle physics | Chemical bonds | Density functional theory | Cleavage | Electron density | Metal particles | Titanium dioxide | Direct conversion
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9. Full Text The critical role of water at the gold-titania interface in catalytic CO oxidation
by Saavedra, Johnny and Doan, Hien A and Pursell, Christopher J and Grabow, Lars C and Chandler, Bert D
Science, ISSN 0036-8075, 09/2014, Volume 345, Issue 6204, pp. 1599 - 1602
We provide direct evidence of a water-mediated reaction mechanism for room-temperature CO oxidation over Au/TiO2 catalysts. A hydrogen/deuterium kinetic... 
OXYGEN | NANOPARTICLES | GAS SHIFT REACTION | ACTIVE GOLD | CLUSTERS | MECHANISM | MULTIDISCIPLINARY SCIENCES | SIZE | HYDROXYL | SUPPORTED AU CATALYSTS | ADSORPTION | Gold | Chemical research | Titanium | Oxidation-reduction reaction | Research | Carbon monoxide | Chemical properties | Catalysis | Chemical reactions | Catalytic oxidation | Catalysts | Infrared spectroscopy | Reaction kinetics | Activation | Oxidation | Titanium dioxide | Cobalt
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10. Full Text Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions
by Wang, Shengguang and Temel, Burcin and Shen, Juan and Jones, Glenn and Grabow, Lars C and Studt, Felix and Bligaard, Thomas and Abild-Pedersen, Frank and Christensen, Claus H and Nørskov, Jens K and SLAC National Accelerator Lab., Menlo Park, CA (United States)
Catalysis Letters, ISSN 1011-372X, 3/2011, Volume 141, Issue 3, pp. 370 - 373
It is shown that for all the essential bond forming and bond breaking reactions on metal surfaces, the reactivity of the metal surface correlates linearly with... 
Chemistry | Bond breaking reactions | Coupling reactions | Physical Chemistry | Organometallic Chemistry | Density functional theory | Catalysis | Industrial Chemistry/Chemical Engineering | Stepped surfaces | BEP relations | Scaling relations | DECOMPOSITION | CHEMISTRY, PHYSICAL | HETEROGENEOUS CATALYSIS | IDENTIFICATION | ADSORPTION | TRENDS | AMMONIA-SYNTHESIS | 1ST-PRINCIPLES | ETHYLENE HYDROGENATION | SURFACES | Cytokinins | Dissociation | Metal surfaces | Transition metals | CHEM, COMP | CHEMICAL BONDS | OXYGEN COMPOUNDS | CHEMICAL REACTION KINETICS | DISSOCIATION | DENSITY FUNCTIONAL METHOD | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | NITROGEN COMPOUNDS | CARBON COMPOUNDS | TRANSITION ELEMENT COMPOUNDS
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11. Full Text Cover Picture: From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation (ChemCatChem 9/2017)
by Doan, Hieu A and Sharma, Munish K and Epling, William S and Grabow, Lars C
ChemCatChem, ISSN 1867-3880, 05/2017, Volume 9, Issue 9, pp. 1518 - 1518
The Front Cover visualizes the charge density difference in the transition state of methane activation over a single crystal Pd(1 0 0) surface. The charge... 
oxidation | density functional calculations | palladium | heterogeneous catalysis | computational chemistry | Catalysts | Single crystals
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12. Full Text From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation
by Doan, Hieu A and Sharma, Munish K and Epling, William S and Grabow, Lars C
ChemCatChem, ISSN 1867-3880, 05/2017, Volume 9, Issue 9, pp. 1520 - 1520
The front cover artwork for Issue 9/2017 is provided by the University of Houston. The image shows the charge density difference in the transition state of... 
Methane | Palladium catalysts | Palladium | Models | Catalysts | Single crystals
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13. Full Text Epitaxial Growth of ZSM-5ilicalite-1: A Core-Shell Zeolite Designed with Passivated Surface Acidity
by Ghorbanpour, Arian and Gumidyala, Abhishek and Grabow, Lars C and Crossley, Steven P and Rimer, Jeffrey D
ACS Nano, ISSN 1936-0851, 04/2015, Volume 9, Issue 4, pp. 4006 - 4016
The design of materials with spatially controlled chemical composition has potential advantages for wide-reaching applications that span energy to medicine.... 
MFI | Aluminum silicates | Surface chemistry | Aluminosilicates | Nanostructure | Porosity | Zeolites | Passivation
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14. Full Text Synthesis Strategies for Ultrastable Zeolite GIS Polymorphs as Sorbents for Selective Separations
by Oleksiak, Matthew D and Ghorbanpour, Arian and Conato, Marlon T and McGrail, B. Peter and Grabow, Lars C and Motkuri, Radha Kishan and Rimer, Jeffrey D
Chemistry - A European Journal, ISSN 0947-6539, 09/2016, Volume 22, Issue 45
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15. Full Text Silver‐Promoted Dehydroaromatization of Ethylene over ZSM‐5 Catalysts
by Hsieh, Ming‐Feng and Zhou, Yunwen and Thirumalai, Hari and Grabow, Lars C and Rimer, Jeffrey D and Univ. of California, Oakland, CA (United States) and Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
ChemCatChem, ISSN 1867-3880, 03/2017, Volume 9, Issue 9
The shape selectivity of ZSM‐5 (MFI type) catalysts is ideal for the production of C6–C8 aromatics. Developing high‐performance zeolite catalysts with improved... 
Chemistry
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16. Full Text Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 for the Direct Conversion of m -Cresol to Toluene
by Omotoso, Taiwo O and Baek, Byeongjin and Grabow, Lars C and Crossley, Steven P and Argonne National Lab. (ANL), Argonne, IL (United States) and Univ. of Oklahoma, Norman, OK (United States) and Univ. of California, Oakland, CA (United States) and Univ. of Houston, TX (United States)
ChemCatChem, ISSN 1867-3880, 07/2017, Volume 9, Issue 14
Not provided. 
Chemistry
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17. Full Text Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO 2 for the Direct Conversion of m -Cresol to Toluene
by Omotoso, Taiwo O and Baek, Byeongjin and Grabow, Lars C and Crossley, Steven P
ChemCatChem, ISSN 1867-3880, 07/2017, Volume 9, Issue 14
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18. Full Text NaBr poisoning of Au/TiO 2 catalysts: Effects on kinetics, poisoning mechanism, and estimation of the number of catalytic active sites
by Chandler, Bert D and Kendell, Shane and Doan, Hieu and Korkosz, Rachel and Grabow, Lars C and Pursell, Christopher J
ACS Catalysis, ISSN 2155-5435, 04/2012, Volume 2, Issue 4, pp. 684 - 694
CO adsorption | CO oxidation | active sites | Temkin analysis | IR spectroscopy | electronic effects | DFT | gold catalysts | poisoning mechanisms | titania | coverage dependent adsorption | Michaelis-Menten kinetics | catalyst poisoning | halide poisoning | heat of adsorption
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19. Full Text Interlayer-expanded molybdenum disulfide nanocomposites for electrochemical magnesium storage
by Liang, Yanliang and Yoo, Hyun Deog and Li, Yifei and Shuai, Jing and Calderon, Hector A and Robles Hernandez, Francisco Carlos and Grabow, Lars C and Yao, Yan
Nano Letters, ISSN 1530-6984, 03/2015, Volume 15, Issue 3, pp. 2194 - 2202
Mg rechargeable batteries (MgRBs) represent a safe and high-energy battery technology but suffer from the lack of suitable cathode materials due to the slow... 
diffusion kinetics | Magnesium rechargeable batteries | molybdenum disulfide | intercalation materials | nanocomposites | VANADIUM-OXIDE | PHYSICS, CONDENSED MATTER | ION BATTERIES | INSERTION | PHYSICS, APPLIED | MOS2 | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTRODES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | INTERCALATION | CHEMISTRY, MULTIDISCIPLINARY | RECHARGEABLE MG BATTERIES | ENERGY-STORAGE | PROMISING CATHODE MATERIAL | LITHIUM | Interlayers | Diffusion rate | Molybdenum disulfide | Lattices | Magnesium | Diffusion | Intercalation | Rechargeable batteries
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20. Full Text Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Aluminum Distribution
by Ghorbanpour, Arian and Rimer, Jeffrey D and Grabow, Lars C
ACS Catalysis, ISSN 2155-5435, 04/2016, Volume 6, Issue 4, pp. 2287 - 2298
A van der Waals (vdW) corrected density functional theory (DFT) study of the methanol-to-DME reaction on H-ZSM-5 is conducted for both the associative and... 
pore confinement | Al siting | DFT | methanol-to-DME | acid strength | ZSM-5 | ZSM-S | TO-HYDROCARBONS | METHYLATION | AB-INITIO | CHEMISTRY, PHYSICAL | Al siting pore confinement | ACID SITES | DIMETHYL ETHER DME | FRAMEWORK | QUANTUM-MECHANICS | CATALYTIC CONVERSION | SPATIAL-DISTRIBUTION | MFI ZEOLITES
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