Travis E. Jones
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View article: In Situ Visualization of Lattice‐Coherent Phase Oscillations and Active Brownian Motion of a Copper Catalyst During Hydrogen Oxidation
In Situ Visualization of Lattice‐Coherent Phase Oscillations and Active Brownian Motion of a Copper Catalyst During Hydrogen Oxidation Open
Structural dynamics govern the catalytic activity of metal nanoparticles (NPs), yet their atomic‐scale mechanisms remain unclear. Using in situ transmission electron microscopy, we reveal redox‐driven lattice‐coherent Cu↔Cu 2 O phase oscil…
View article: Decoupling the catalytic and degradation mechanisms of cobalt active sites during acidic water oxidation
Decoupling the catalytic and degradation mechanisms of cobalt active sites during acidic water oxidation Open
Advancement of iridium-free catalysts for the low-pH oxygen evolution reaction (OER) is required to enable multi-gigawatt-scale proton-exchange water electrolysis. Cobalt-based materials might address this requirement, but little is known …
View article: Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions
Transferable Machine Learning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions Open
Finding efficient substrate-catalyst combinations for palladium-catalyzed cross-coupling reactions remains a critical challenge in synthetic chemistry, with broad implications for pharmaceutical and materials manufacturing. We report AIMNe…
View article: Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics Open
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the spe…
View article: Electron deficient oxygen species in highly OER active iridium anodes characterized by X-ray absorption and emission spectroscopy
Electron deficient oxygen species in highly OER active iridium anodes characterized by X-ray absorption and emission spectroscopy Open
Using measured and computed O K-edge XAS/XES, we identified electron holes on oxygen in highly OER active amorphous-IrO x powder and their absence in rutile-type IrO 2 , which supports the role of electron deficient oxygen in catalyzing th…
View article: Electric fields imbue enzyme reactivity by aligning active site fragment orbitals
Electric fields imbue enzyme reactivity by aligning active site fragment orbitals Open
It is broadly recognized that intramolecular electric fields, produced by the protein scaffold and acting on the active site, facilitate enzymatic catalysis. This field effect can be described by several theoretical models, each of which i…
View article: Atomic Insights into the Competitive Edge of Nanosheets Splitting Water
Atomic Insights into the Competitive Edge of Nanosheets Splitting Water Open
The oxygen evolution reaction (OER) provides the protons for many electrocatalytic power-to-X processes, such as the production of green hydrogen from water or methanol from CO2. Iridium oxohydroxides (IOHs) are outstanding catalysts for t…
View article: Electrode-electrolyte interactions on oxide surfaces: the crucial role of surface redox chemistry
Electrode-electrolyte interactions on oxide surfaces: the crucial role of surface redox chemistry Open
The electric double layer (EDL) formed by ions at the electrode-electrolyte interface is a fundamental component of any electrochemical system, ranging from batteries to fuel cells and electrolyzers1. At the atomic level, the behavior of t…
View article: Anderson impurity mechanism for a multi-level model in δ-Pu
Anderson impurity mechanism for a multi-level model in δ-Pu Open
Electronic correlations and spin–orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In δ -Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which has ma…
View article: Atomic insights into the competitive edge of nanosheets splitting water
Atomic insights into the competitive edge of nanosheets splitting water Open
The oxygen evolution reaction (OER) provides the protons for many electrocatalytic power-to-X processes, such as the production of green hydrogen from water or methanol from CO2. Iridium oxo-hydroxides (IOHs) are outstanding catalysts for …
View article: Toward Realistic Models of the Electrocatalytic Oxygen Evolution Reaction
Toward Realistic Models of the Electrocatalytic Oxygen Evolution Reaction Open
The electrocatalytic oxygen evolution reaction (OER) supplies the protons and electrons needed to transform renewable electricity into chemicals and fuels. However, the OER is kinetically sluggish; it operates at significant rates only whe…
View article: Correction to “Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments”
Correction to “Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments” Open
[This corrects the article DOI: 10.1021/acs.jpcc.4c00113.].
View article: Redox dynamics and surface structures of an active palladium catalyst during methane oxidation
Redox dynamics and surface structures of an active palladium catalyst during methane oxidation Open
Catalysts based on palladium are among the most effective in the complete oxidation of methane. Despite extensive studies and notable advances, the nature of their catalytically active species and conceivable structural dynamics remains on…
View article: Pseudocapacitance Facilitates the Electrocatalytic Reduction of Carbon Dioxide
Pseudocapacitance Facilitates the Electrocatalytic Reduction of Carbon Dioxide Open
Electroreduction of CO 2 to value‐added products is a promising strategy for CO 2 reuse, where copper has a unique ability to produce oxygenates and C 2+ products. Unfortunately, the electronic factors making copper so unique are unknown, …
View article: A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$-Pu
A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of $α$-Pu Open
Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory, we study the thermodynamic properties of $α$-Pu. To do…
View article: Anderson Impurity Mechanism for a Multi-Level Model in $δ$-Pu
Anderson Impurity Mechanism for a Multi-Level Model in $δ$-Pu Open
Electronic correlations and spin-orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In $δ$-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which makes…
View article: Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments
Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments Open
Dip-and-pull ambient pressure X-ray photoelectron spectroscopy (AP-XPS) holds promise to uncover elementary processes of (photo)electrochemistry. We show, however, that the sample for such experiments should preferably be nonporous and the…
View article: <i>In Situ</i> Formation of Platinum‐Carbon Catalysts in Propane Dehydrogenation
<i>In Situ</i> Formation of Platinum‐Carbon Catalysts in Propane Dehydrogenation Open
The catalytic production of propylene via propane dehydrogenation (PDH) is a key reaction in the chemical industry. By combining operando transmission electron microscopy with density functional theory analysis, we show that the intercalat…
View article: <i>In Situ</i> Formation of Platinum‐Carbon Catalysts in Propane Dehydrogenation
<i>In Situ</i> Formation of Platinum‐Carbon Catalysts in Propane Dehydrogenation Open
The catalytic production of propylene via propane dehydrogenation (PDH) is a key reaction in the chemical industry. By combining operando transmission electron microscopy with density functional theory analysis, we show that the intercalat…
View article: Iridium Oxide Coordinatively Unsaturated Active Sites Govern the Electrocatalytic Oxidation of Water
Iridium Oxide Coordinatively Unsaturated Active Sites Govern the Electrocatalytic Oxidation of Water Open
A special membrane electrode assembly to measure operando X‐ray absorption spectra and resonant photoemission spectra of mesoporous templated iridium oxide films is used. These films are calcined to different temperatures to mediate the ca…
View article: Electronic structure and thermodynamic approaches to the prospect of super abundant vacancies in δ-Pu
Electronic structure and thermodynamic approaches to the prospect of super abundant vacancies in δ-Pu Open
In this manuscript, we use density functional theory to develop thermodynamic models for super abundant vacancy (SAV) formation in delta-Pu. We find that the formation of a hydride phase will occur before reaching the H pressures needed to…
View article: Thermal synthesis of electron deficient oxygen species on crystalline IrO<sub>2</sub>
Thermal synthesis of electron deficient oxygen species on crystalline IrO<sub>2</sub> Open
μ 2 -O species shown to be active in OER can be thermally produced on crystalline IrO 2 bound to Ir IV+ δ without requiring the presence of Ir III , which offers a route to higher-performance stable OER catalysts.
View article: Redox Dynamics and Surface Structures of an Active Palladium Catalyst during Methane Oxidation
Redox Dynamics and Surface Structures of an Active Palladium Catalyst during Methane Oxidation Open
Catalysts based on palladium are among the most effective in the complete oxidation of methane. Despite extensive studies, the nature of their catalytically active species and conceivable structural dynamics remains elusive. Here, we combi…
View article: Synthesis of Few-Layered Transition-Metal Dichalcogenides by Ion Implantation of Chalcogen and Metal Species into Sapphire
Synthesis of Few-Layered Transition-Metal Dichalcogenides by Ion Implantation of Chalcogen and Metal Species into Sapphire Open
The growth of transition-metal dichalcogenides (TMDCs) has been performed so far using most established thin-film growth techniques (e.g., vapor phase transport, chemical vapor deposition, molecular beam epitaxy, etc.). However, because th…
View article: Assessment of the Degradation Mechanisms of Cu Electrodes during the CO<sub>2</sub> Reduction Reaction
Assessment of the Degradation Mechanisms of Cu Electrodes during the CO<sub>2</sub> Reduction Reaction Open
Catalyst degradation and product selectivity changes are two of the key challenges in the electrochemical reduction of CO2 on copper electrodes. Yet, these aspects are often overlooked. Here, we combine in situ X-ray spectroscopy, in situ …
View article: On the Operando Structure of Ruthenium Oxides during the Oxygen Evolution Reaction in Acidic Media
On the Operando Structure of Ruthenium Oxides during the Oxygen Evolution Reaction in Acidic Media Open
In the search for rational design strategies for oxygen evolution reaction (OER) catalysts, linking the catalyst structure to activity and stability is key. However, highly active catalysts such as IrOx and RuOx undergo structural changes …
View article: Adjusting the Chemical Reactivity of Oxygen for Propylene Epoxidation on Silver by Rational Design: The Use of an Oxyanion and Cl
Adjusting the Chemical Reactivity of Oxygen for Propylene Epoxidation on Silver by Rational Design: The Use of an Oxyanion and Cl Open
The development of catalysts for propylene oxide production from direct epoxidation using propylene and oxygen remains a challenge. Compared to ethylene epoxidation, where selectivity on silver catalysts is high, the low selectivity to pro…
View article: Cationic Copper Species Stabilized by Zinc during the Electrocatalytic Reduction of CO<sub>2</sub> Revealed by In Situ X‐Ray Spectroscopy
Cationic Copper Species Stabilized by Zinc during the Electrocatalytic Reduction of CO<sub>2</sub> Revealed by In Situ X‐Ray Spectroscopy Open
Advanced in situ X‐ray absorption spectroscopy characterization of electrochemically co‐electrodeposited bi‐element copper alloy electrodes shows that zinc yields the formation of a stable cationic Cu species during the electroreduction of…