A5050276234- Catalytic Processes in Materials Science
- Catalysis and Hydrodesulfurization Studies
- Electrocatalysts for Energy Conversion
- Catalysis for Biomass Conversion
- Catalysis and Oxidation Reactions
- Catalysts for Methane Reforming
- Zeolite Catalysis and Synthesis
- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
- Nanomaterials for catalytic reactions
- CO2 Reduction Techniques and Catalysts
- nanoparticles nucleation surface interactions
- Thermochemical Biomass Conversion Processes
- MXene and MAX Phase Materials
- Semiconductor materials and devices
- Fuel Cells and Related Materials
- Molecular Junctions and Nanostructures
- Ionic liquids properties and applications
- Chalcogenide Semiconductor Thin Films
- Theoretical and Computational Physics
- Spectroscopy and Quantum Chemical Studies
- Quantum Dots Synthesis And Properties
- Carbon Dioxide Capture Technologies
- Advanced Materials Characterization Techniques
- Metal Extraction and Bioleaching
National Renewable Energy Laboratory
2016-2024
University of Wisconsin–Madison
2011-2014
Water-Assisted Proton Diffusion diffusion on metal oxide surfaces can play an important role in many catalytic processes. The presence of water is thought to accelerate proton diffusion. Merte et al. (p. 889 ) used high-speed, high-resolution scanning tunneling microscopy study iron oxide. On oxygen-terminated FeO monolayer films formed Pt, molecular accelerated Density function theory calculations implicated a H 3 O + transition state the process.
The drive to reduce consumption of fossil resources, coupled with expanding capacity for renewable electricity, invites the exploration new routes utilize this energy sustainable production fuels, chemicals, and materials. Biomass represents a possible source platform precursors such commodities due its inherent ability fix CO2 in form multi-carbon organic molecules. Electrochemical methods valorization biomass are thus intriguing, but there is need objectively evaluate field define...
Atomic layer deposition (ALD) of an alumina overcoat can stabilize a base metal catalyst (e.g., copper) for liquid-phase catalytic reactions hydrogenation biomass-derived furfural in alcoholic solvents or water), thereby eliminating the deactivation conventional catalysts by sintering and leaching. This method stabilization alleviates need to employ precious metals platinum) processing. The initially covers surface completely. By using solid state NMR spectroscopy, X-ray diffraction,...
Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic structure calculations based periodic, self-consistent density functional theory (DFT-GGA, PW91) employed to obtain thermodynamic and kinetic parameters proposed reaction schemes The surface Pt(111) during NO H2 at temperatures is predicted operate a high coverage, this environment explicitly taken into account in the DFT calculations. Maximum rate...
Ex situ catalytic fast pyrolysis (CFP) is a promising route for producing fungible biofuels; however, this process requires bifunctional catalysts that favor C–O bond cleavage, activate hydrogen at near atmospheric pressure and high temperature (350–500 °C), are stable under high-steam, low hydrogen-to-carbon environments. Recently, early transition-metal carbides have been reported to selectively cleave bonds of alcohols, aldehydes, oxygenated aromatics, yet there limited understanding the...
A new type of electrocatalyst with a core–shell structure that consists platinum monolayer shell placed on an iridium–rhenium nanoparticle core or and palladium bilayer deposited has been prepared tested for electrocatalytic activity the oxygen reduction reaction. Carbon-supported alloy nanoparticles several different molar ratios Ir to Re were by reducing metal chlorides dispersed Vulcan carbon hydrogen gas at 400 °C 1 h. These catalysts showed specific reaction comparable platinum. The...
Using a combination of periodic, self-consistent, density functional theory (DFT) calculations and CO-stripping voltammetry experiments, we have designed new class Pt-M bimetallic monolayer catalysts supported on non-Pt metal, which exhibit improved stability against CO poisoning might be suitable for proton-exchange membrane fuel cell anodes. These surfaces help in reducing the overpotential associated with anodic oxidation minimize amount Pt used, thereby materials cost. DFT predict highly...
Transition-metal phosphides (TMPs) are versatile materials with tunable electronic and structural properties that have led to exceptional catalytic performances for important energy applications. Identifying predictive relationships between the performance key features such as composition, morphology, crystalline structure hinges on ability independently tune these variables within a TMP system. Here, we developed versatile, low-temperature solution synthesis route alloyed nickel phosphide...
Electrochemical CO2 reduction (CO2R) to formate is an attractive carbon emissions mitigation strategy due the existing market and price for formic acid. Tin effective electrocatalyst CO2R formate, but underlying reaction mechanism whether active phase of tin metallic or oxidized during openly debated. In this report, we used grand-canonical density functional theory attenuated total reflection surface-enhanced infrared absorption spectroscopy identify differences in vibrational signatures...
Abstract Atomic layer deposition (ALD) of an alumina overcoat can stabilize a base metal catalyst (e.g., copper) for liquid‐phase catalytic reactions hydrogenation biomass‐derived furfural in alcoholic solvents or water), thereby eliminating the deactivation conventional catalysts by sintering and leaching. This method stabilization alleviates need to employ precious metals platinum) processing. The initially covers surface completely. By using solid state NMR spectroscopy, X‐ray...
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they effective deoxygenation can catalyze certain reactions that typically occur on noble metals. Oxygen deposited during may alter the structure leading to formation of oxycarbides, which determine changes in activity or selectivity. Despite emerging spectroscopic evidence bulk so far there have been no reports their precise atomic relative stability with respect...
Hydrogenation of aromatic molecules in fossil- and bio-derived fuels is essential for decreasing emissions harmful combustion products addressing growing concerns around urban air pollution. In this work, we used atomic layer deposition to significantly enhance the hydrogenation performance a conventional supported Pd catalyst by applying an ultrathin coating TiO2 scalable powder process. The TiO2-coated showed substantial gains conversion multiple molecules, including 5-fold improvement...
First principles electronic structure calculations based on periodic, self-consistent density functional theory (DFT-GGA) were utilized to study the mechanism of vapor phase reaction between hydrogen and oxygen PdAg(110) alloy surface. The hydrogen–oxygen is an important in direct synthesis peroxide (H2O2) at cathode proton exchange membrane fuel cells (PEMFCs). Our results demonstrate that minimum energy path involves initial formation a peroxyl (OOH) intermediate followed by O–O bond...
Interactions between surface adsorbed species can affect catalyst reactivity, and thus, the ability to tune these interactions is of considerable importance. Deposition organic modifiers provides one method intentionally introducing controllable onto surfaces. In this study, Pd/Al2O3 catalysts were modified with either thiol or phosphonic acid (PA) ligands tested in hydrogenation furanic species. The found inhibit ring (RH) activity, degree inhibition trending coverage. This suggests that...
Controlled synthesis of Ni 2− x Rh P nanoparticle catalysts enables an understanding composition-dependent selectivity for the hydrodeoxygenation reaction phenolic molecules.
Cu-based catalysts containing targeted functionalities including metallic Cu, oxidized ionic and Brønsted acid sites were synthesized evaluated for isobutane dehydrogenation. Hydrogen productivities, combined with operando X-ray absorption spectroscopy, indicated that Cu(I) in Cu/BEA activate C–H bonds isobutane. Computational analysis revealed dehydrogenation at a site proceeds through two-step mechanism maximum energy barrier of 159 kJ/mol. These results demonstrate light alkanes can be...
Co-processing bio-oils with petroleum-derived feeds in the existing multitrillion dollar refining and distribution infrastructure is an attractive option for introducing renewable energy into fuels marketplace. Considerable research on co-processing vacuum gas oil (VGO) fluid catalytic cracking units (FCC) using equilibrium catalysts (E-Cats) demonstrated that biomass-derived molecules decreased activity of increased carbon laydown E-Cat. In this work, 13C-labeled biomass was co-processed...