A5062626839- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- Advancements in Battery Materials
- Catalysis and Oxidation Reactions
- Machine Learning in Materials Science
- Advanced Battery Materials and Technologies
- Fuel Cells and Related Materials
- Semiconductor materials and devices
- Advanced battery technologies research
- Electrochemical Analysis and Applications
- Advanced Chemical Physics Studies
- Zeolite Catalysis and Synthesis
- Catalysis and Hydrodesulfurization Studies
- Copper-based nanomaterials and applications
- Electronic and Structural Properties of Oxides
- Catalysis for Biomass Conversion
- Catalysts for Methane Reforming
- nanoparticles nucleation surface interactions
- Semiconductor materials and interfaces
- Advanced Battery Technologies Research
- CO2 Reduction Techniques and Catalysts
- Ammonia Synthesis and Nitrogen Reduction
- Electron and X-Ray Spectroscopy Techniques
- Molecular Junctions and Nanostructures
- Extraction and Separation Processes
Purdue University West Lafayette
2016-2025
Davidson College
2018-2024
Robert Bosch (Germany)
2024
Argonne National Laboratory
2007-2014
Midwestern University
2013
Northwestern University
2010-2012
Yale University
2010
Argonne Leadership Computing Facility
2010
Materials Design (France)
2009
Technical University of Denmark
2006-2009
Abstract NiFe and CoFe (MFe) layered double hydroxides (LDHs) are among the most active electrocatalysts for alkaline oxygen evolution reaction (OER). Herein, we combine electrochemical measurements, operando X-ray scattering absorption spectroscopy, density functional theory (DFT) calculations to elucidate catalytically phase, center OER mechanism. We provide first direct atomic-scale evidence that, under applied anodic potentials, MFe LDHs oxidize from as-prepared α-phases activated...
Production of the industrial chemical propylene oxide is energy-intensive and environmentally unfriendly. Catalysts based on bulk silver surfaces with direct epoxidation by molecular oxygen have not resolved these problems because substantial formation carbon dioxide. We found that unpromoted, size-selected Ag3 clusters approximately 3.5-nanometer Ag nanoparticles alumina supports can catalyze this reaction only a negligible amount dioxide high activity at low temperatures. Density...
The electrocatalytic reduction of CO2 to industrial chemicals and fuels is a promising pathway sustainable electrical energy storage an artificial carbon cycle, but it currently hindered by the low efficiency activity displayed traditional electrode materials. We report here size-dependent catalytic micelle-synthesized Au nanoparticles (NPs) in size range ∼1-8 nm for electroreduction CO 0.1 M KHCO3. A drastic increase current density was observed with decreasing NP size, along decrease...
Tuning surface strain is a powerful strategy for tailoring the reactivity of metal catalysts. Traditionally, imposed by external stress from heterogeneous substrate, but effect often obscured interfacial reconstructions and nanocatalyst geometries. Here, we report on to resolve these problems exploiting intrinsic stresses in two-dimensional transition nanosheets. Density functional theory calculations indicate that attractive interactions between atoms lead tensile exert pressure order 105...
We report the design and synthesis of multimetallic Au/Pt-bimetallic nanoparticles as a highly durable electrocatalyst for oxygen reduction reaction (ORR) in proton exchange membrane fuel cells. This system was first studied on well-defined Pt FePt thin films deposited Au(111) surface, which has guided development novel synthetic routes toward shape-controlled Au coated with Pt-bimetallic alloy. It been demonstrated that these Au/FePt3 possess both high catalytic activity alloys superior...
Thin skin: Pt-alloy catalysts, such as annealed Pt3Ni(111) (see STM image; color changes mark a single atomic step), with surface layer of pure platinum, termed Pt-skin surface, have very different electrochemical adsorption properties to monometallic Pt. The hydrogen is largely suppressed CV, (—) Pt3Ni(111)-skin versus (••••) Pt(111)), making it hard determine the electrochemically active area catalysts surfaces. Detailed facts importance specialist readers are published "Supporting...
This study reports the highly selective (more than 95%) dehydrogenation of propane to propylene as well reverse hydrogenation reaction by silica-supported single-site Zn(II) catalyst. The catalyst is thermally stable at temperature (550 °C and above), catalytic byproducts are small. In situ UV-resonance Raman, XANES, EXAFS spectra reveal that tetrahedrally coordinated ions chemisorbed into strained three-membered siloxane rings on amorphous silica surface. Under conditions, ion loses one...
Silicon is of significant interest as a next-generation anode material for lithium-ion batteries due to its extremely high capacity. The reaction lithium with crystalline silicon known present rich range phenomena, including electrochemical solid state amorphization, crystallization at full lithiation Li15Si4 phase, hysteresis in the first lithiation–delithiation cycle, and highly anisotropic samples. Very little about these processes an atomistic level, however. To provide fundamental...
Advances in the field of electrocatalysis over past several decades have been driven both by improvements fundamental techniques for probing solid–liquid electrochemical interface and technological imperative to develop enhanced low temperature electrocatalytic devices. In this review, we describe how a synergistic interaction between science progress has resulted emergence greatly understanding systems development practically improved electrocatalysts. Since it is not possible summarize...
Electrocatalytic denitrification is a promising technology for the removal of NOx species in groundwater. However, lack understanding molecular pathways that control overpotential and product distribution have limited development practical electrocatalysts, additional atomic-level insights are needed to advance this field. Adsorbed NO has been identified as key intermediate electroreduction network, elementary steps by which it decomposes NH4+, N2, NH3OH+, or N2O remain subject debate....
The formation mechanism and composition of the solid electrolyte interphase (SEI) in lithium ion batteries has been widely explored. However, relatively little is known about function SEI as a transport medium. Such critical information directly relevant to battery rate performance, power loss, capacity fading. To partially bridge this gap case inorganic compounds, we report herein results first-principles calculations on defect thermodynamics, dominant diffusion carriers, pathways...
Layered double hydroxides (LDHs) are among the most active and studied catalysts for oxygen evolution reaction (OER) in alkaline electrolytes. However, previous studies have generally either focused on a small number of LDHs, applied synthetic routes with limited structural control, or used non-intrinsic activity metrics, thus hampering construction consistent structure-activity-relations. Herein, by employing new individually developed synthesis strategies atomic we obtained broad series...
Supported metal nanoparticles are vital as heterogeneous catalysts in the chemical transformation of hydrocarbon resources. The catalytic properties these materials governed by surface electronic structure and valence orbitals at active site can be selectively tuned with promoters or alloying. Through an integrated approach using density functional theory (DFT), kinetics, situ X-ray spectroscopies, we demonstrate how Zn addition to Pt/SiO2 forms high symmetry Pt1Zn1 nanoparticle alloys...
Abstract Artificial photosynthesis can be used to store solar energy and reduce CO 2 into fuels potentially alleviate global warming the crisis. Compared generation of gaseous products, it remains a great challenge tune product distribution artificial liquid fuels, such as CH 3 OH, which are suitable for storage transport. Herein, we describe introduction metallic Cu nanoparticles (NPs) on O films change from products bare predominantly OH by reduction in aqueous solutions. The specifically...
Hydrophobic voids within titanium silicates have long been considered necessary to achieve high rates and selectivities for alkene epoxidations with H2O2. The catalytic consequences of silanol groups their stabilization hydrogen-bonded networks water (H2O), however, not demonstrated in ways that lead a clear understanding importance. We compare turnover 1-octene epoxidation H2O2 decomposition over series Ti-substituted zeolite *BEA (Ti-BEA) encompasses wide range densities nests ((SiOH)4)....
Lithium-CO2 batteries are attractive energy-storage systems for fulfilling the demand of future large-scale applications such as electric vehicles due to their high specific energy density. However, a major challenge with Li-CO2 is attain reversible formation and decomposition Li2 CO3 carbon discharge products. A fully battery developed overall neutrality using MoS2 nanoflakes cathode catalyst combined an ionic liquid/dimethyl sulfoxide electrolyte. This combination materials produces...
Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale factors, ranging from the catalysts' local morphology to presence high adsorbate coverages. Describing such phenomena via computational models requires generation and analysis large space atomic configurations. To address this challenge, we present Adsorbate Chemical Environment-based Graph Convolution Neural Network (ACE-GCN), screening workflow that accounts for atomistic configurations comprising...