Scott R. Docherty
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View article: 2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites
2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites Open
Transition-metal hydrides (TMHs) find numerous applications across fields, from catalysis to H2 storage. Yet, determining the structure of TMHs can remain a challenge, as hydrogen is difficult to detect by X-ray based or classical spectros…
View article: Contorted acene ribbons for stable and ultrasensitive neural probes
Contorted acene ribbons for stable and ultrasensitive neural probes Open
Organic materials that conduct both electrons and ions are integral to implantable bioelectronics because of their conformable nature. There is a dearth of these materials that are highly sensitive to cations, which are the majority ions o…
View article: Conversion of Syngas to Ethanol over a RhFe Alloy Catalyst
Conversion of Syngas to Ethanol over a RhFe Alloy Catalyst Open
The direct conversion of syngas to ethanol is a promising route for the sustainable production of value-added chemicals and fuels. While Fe-promoted Rh-based catalysts have long been studied because of their notable activity and selectivit…
View article: 2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites
2H Quadrupolar Coupling Constant: A Spectroscopic Ruler for Transition Metal–Hydride Bond Distances in Molecular and Surface Sites Open
Transition-metal hydrides (TMHs) find numerous applications across fields, from catalysis to H2 storage. Yet, determining the structure of TMHs can remain a challenge, as hydrogen is difficult to detect by X-ray based or classical spectros…
View article: RhFe Alloying Promotes the Efficient and Selective Conversion of Syngas to Ethanol
RhFe Alloying Promotes the Efficient and Selective Conversion of Syngas to Ethanol Open
The direct conversion of syngas to ethanol is a promising route for the sustainable production of value-added chemicals and fuels. While Fe-promoted Rh-based catalysts have long been studied because of their notable activity and selectivit…
View article: Gallium: A Universal Promoter Switching CO<sub>2</sub> Methanation Catalysts to Produce Methanol
Gallium: A Universal Promoter Switching CO<sub>2</sub> Methanation Catalysts to Produce Methanol Open
Hydrogenation of CO2 to methanol is foreseen as a key step to close the carbon cycle. In this study, we show that introducing Ga into silica-supported nanoparticles based on group 8-9 transition noble metals (M = Ru, Os, Rh, and Ir - MGa@S…
View article: Gallium Switches the Selectivity of Classical Methanation Catalysts to Produce Methanol from CO2
Gallium Switches the Selectivity of Classical Methanation Catalysts to Produce Methanol from CO2 Open
The development of efficient catalysts for the hydrogenation of CO2 to methanol is foreseen as a key step to close the carbon cycle and enable sustainable development. In this study, we show that introducing Ga into silica-supported nanopa…
View article: Selective Conversion of Syngas to Ethanol over a Tailored Supported RhFe Alloy Catalyst
Selective Conversion of Syngas to Ethanol over a Tailored Supported RhFe Alloy Catalyst Open
The direct conversion of syngas to ethanol is a promising route for the sustainable production of value-added chemicals and fuels. While Fe-promoted Rh-based catalysts have long been studied because of their notable activity and selectivit…
View article: Origin of Reactivity Trends of an Elusive Metathesis Intermediate from NMR Chemical Shift Analysis of Surrogate Analogs
Origin of Reactivity Trends of an Elusive Metathesis Intermediate from NMR Chemical Shift Analysis of Surrogate Analogs Open
Olefin metathesis has been established as an efficient tool to build carbon-carbon bonds, and its widespread applications in organic synthesis have been made possible by the development of efficient homogeneous catalysts – Grubbs and Schro…
View article: Gallium Switches the Selectivity of Classical Methanation Catalysts to Produce Methanol from CO2
Gallium Switches the Selectivity of Classical Methanation Catalysts to Produce Methanol from CO2 Open
Carbon dioxide is a major contributor to global climate change and ocean acidification, making efficient capture and utilization a required step for sustainable development. A pivotal aspect of sustainable development is to close the carbo…
View article: Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO<sub>2</sub> hydrogenation
Metadynamics simulations reveal alloying-dealloying processes for bimetallic PdGa nanoparticles under CO<sub>2</sub> hydrogenation Open
A combination of ab initio molecular dynamics/metadynamics and in situ spectroscopy reveal the structural response of mono- and bimetallic nanoparticles to adsorbates under various conditions relevant to the hydrogenation of carbon dioxide.
View article: <sup>109</sup>Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials
<sup>109</sup>Ag NMR chemical shift as a descriptor for Brønsted acidity from molecules to materials Open
A fresh perspective on surface acidity: exploiting the isolobal relationship between Ag( i )-cations and protons, NMR chemical shifts provide insights into the strength and speciation of BrØnsted-acid sites present at the surface of oxide …
View article: CCDC 2259923: Experimental Crystal Structure Determination
CCDC 2259923: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2259924: Experimental Crystal Structure Determination
CCDC 2259924: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Reversible transformation of sub-nanometer Ga-based clusters to isolated <sup>[4]</sup>Ga<sub>(4Si)</sub> sites creates active centers for propane dehydrogenation
Reversible transformation of sub-nanometer Ga-based clusters to isolated <sup>[4]</sup>Ga<sub>(4Si)</sub> sites creates active centers for propane dehydrogenation Open
This work describes how a propane dehydrogenation catalyst with isolated [4] Ga (4Si) sites can be prepared from silica-supported sub-nm gallia clusters containing [4] Ga (Ga) and [6] Ga (Ga) sites.
View article: Probing the Nature of Surface Hydrides by Deuterium Quadrupolar Parameters: A Case Study on Silica‐Supported Zirconium Hydrides
Probing the Nature of Surface Hydrides by Deuterium Quadrupolar Parameters: A Case Study on Silica‐Supported Zirconium Hydrides Open
Supported metal hydrides are key reactive intermediates in various catalytic processes, such as hydrogenation and dehydrogenation, but are often challenging to characterize spectroscopically. Here, deuterium solid state nuclear magnetic re…
View article: CCDC 2268764: Experimental Crystal Structure Determination
CCDC 2268764: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2268765: Experimental Crystal Structure Determination
CCDC 2268765: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2268766: Experimental Crystal Structure Determination
CCDC 2268766: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: 71Ga NMR Signatures of Lewis and Brønsted Acid Sites in Gallium Silicates Evidenced and Deciphered upon Interaction with Probe Molecules
71Ga NMR Signatures of Lewis and Brønsted Acid Sites in Gallium Silicates Evidenced and Deciphered upon Interaction with Probe Molecules Open
Determining the structure of Ga surface sites in Ga-based materials, used in catalysis, is critical for understanding their reactivity. However, obtaining molecular-level insights into their structure remains challenging. Here, using solid…
View article: Geometry and local environment of surface sites in Vanadium-based Ziegler-Natta catalysts from 51V solid-state NMR Spectroscopy
Geometry and local environment of surface sites in Vanadium-based Ziegler-Natta catalysts from 51V solid-state NMR Spectroscopy Open
Since its emergence over 50 years ago, the structure of surface sites in Ziegler-Natta catalysts, which are responsible for a major fraction of the world’s supply of polyethylene (PE) and polypropylene (PP), has remained elusive. This is i…
View article: Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts
Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts Open
Supported bimetallic nanoparticles (NPs) are of great interest to industry and academia due to their specific catalytic performances, often leading to improved activity and/or selectivity. Yet, structure–activity relation-ships are difficu…
View article: Geometry and local environment of surface sites in Vanadium-based Ziegler-Natta catalysts from 51V solid-state NMR Spectroscopy
Geometry and local environment of surface sites in Vanadium-based Ziegler-Natta catalysts from 51V solid-state NMR Spectroscopy Open
Since its emergence over 50 years ago, the structure of surface sites in Ziegler-Natta catalysts, which are responsible for a major fraction of the world’s supply of polyethylene (PE) and polypropylene (PP), has remained elusive. This is i…
View article: Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts
Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts Open
Supported bimetallic nanoparticles (NPs) are of great interest to industry and academia due to their high catalytic activity, but structure–activity relationships are difficult study due to the multitude of possible compositions, interface…
View article: Combining Atomic Layer Deposition with Surface Organometallic Chemistry to Enhance Atomic-Scale Interactions and Improve the Activity and Selectivity of Cu–Zn/SiO<sub>2</sub> Catalysts for the Hydrogenation of CO<sub>2</sub> to Methanol
Combining Atomic Layer Deposition with Surface Organometallic Chemistry to Enhance Atomic-Scale Interactions and Improve the Activity and Selectivity of Cu–Zn/SiO<sub>2</sub> Catalysts for the Hydrogenation of CO<sub>2</sub> to Methanol Open
The direct synthesis of methanol via the hydrogenation of CO2, if performed efficiently and selectively, is potentially a powerful technology for CO2 mitigation. Here, we develop an active and selective Cu-Zn/SiO2 catalyst for the hydrogen…
View article: 71Ga NMR Signatures of Lewis and Brønsted Acid Sites in Gallium Silicates Evidenced and Deciphered upon Interaction with Probe Molecules
71Ga NMR Signatures of Lewis and Brønsted Acid Sites in Gallium Silicates Evidenced and Deciphered upon Interaction with Probe Molecules Open
Determining the structure of Ga surface sites in Ga-based materials, used in catalysis, is critical for understanding their reactivity. However, obtaining molecular-level insights into their structure remains challenging. Here, using solid…
View article: Developing Versatile Contactors for Direct Air Capture of CO<sub>2</sub> through Amine Grafting onto Alumina Pellets and Alumina Wash-Coated Monoliths
Developing Versatile Contactors for Direct Air Capture of CO<sub>2</sub> through Amine Grafting onto Alumina Pellets and Alumina Wash-Coated Monoliths Open
The optimization of the air-solid contactor is critical to improve the efficiency of the direct air capture (DAC) process. To enable comparison of contactors and therefore a step toward optimization, two contactors are prepared in the form…
View article: 109Ag NMR Chemical Shift as a Descriptor for Brønsted Acidity from Molecules to Materials
109Ag NMR Chemical Shift as a Descriptor for Brønsted Acidity from Molecules to Materials Open
Molecular-level understanding of the acid/base properties of heterogeneous catalysts requires the development of selective spectroscopic probes to establish structure-activity relationships. In this work we show that substituting the surfa…
View article: Group 10 Metal Allyl Amidinates: A Family of Readily Accessible and Stable Molecular Precursors to Generate Supported Nanoparticles
Group 10 Metal Allyl Amidinates: A Family of Readily Accessible and Stable Molecular Precursors to Generate Supported Nanoparticles Open
The synthesis of well-defined materials as model systems for catalysis and related fields is an important pillar in the understanding of catalytic processes at a molecular level. Various approaches employing organometallic precursors have …