Laura Laverdure
YOU?
Author Swipe
View article: Mechanistic Insights into Pt‐Catalyzed Glycerol Oxidation: Effects of pH and Potential
Mechanistic Insights into Pt‐Catalyzed Glycerol Oxidation: Effects of pH and Potential Open
This study investigates the thermodynamics of glycerol (GLY) electro‐oxidation to all possible C3 products on Pt(111) under varying pH and potential by explicitly considering coadsorbed oxide species as well as the formation of conjugate b…
View article: Effects of charge, dopant, and H saturation on the hydrogen evolution activity of Au25-based thiolate-protected nanoclusters
Effects of charge, dopant, and H saturation on the hydrogen evolution activity of Au25-based thiolate-protected nanoclusters Open
This study examines the effects of charge, dopant type, and hydrogen saturation on the hydrogen evolution reaction (HER) activity of thiolate-protected Au25-based nanoclusters using density functional theory (DFT). By extending the analysi…
View article: Influence of Reaction Parameters on Nanogold-Catalyzed Glucose and Xylose Oxidation: A Joint Experimental and DFT Study
Influence of Reaction Parameters on Nanogold-Catalyzed Glucose and Xylose Oxidation: A Joint Experimental and DFT Study Open
The electrocatalytic oxidation (ECO) of glucose on gold requires alkaline conditions and relatively high potentials (>0.3 VRHE). Although the adsorption of hydroxide ions (OHads) is also known to occur under these conditions, the generally…
View article: Cations Determine the Mechanism and Selectivity of Alkaline Oxygen Reduction Reaction on Pt(111)**
Cations Determine the Mechanism and Selectivity of Alkaline Oxygen Reduction Reaction on Pt(111)** Open
The proton‐coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long‐standing enigma in electrocatalysis. Despite decades of research, the factors determining the microscopic mechanism of ORR‐PCET as a fun…
View article: Cations Determine the Mechanism and Selectivity of Alkaline Oxygen Reduction Reaction on Pt(111)**
Cations Determine the Mechanism and Selectivity of Alkaline Oxygen Reduction Reaction on Pt(111)** Open
The proton‐coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long‐standing enigma in electrocatalysis. Despite decades of research, the factors determining the microscopic mechanism of ORR‐PCET as a fun…
View article: Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au <sub>25</sub> -Based Nanoclusters
Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au <sub>25</sub> -Based Nanoclusters Open
The hydrogen evolution reaction (HER) is a critical reaction in addressing climate change; however, it requires catalysts to be generated on an industrial scale. Nanomaterials offer several advantages over conventional HER catalysts, inclu…
View article: Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters
Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters Open
The hydrogen evolution reaction (HER) is a critical reaction in addressing climate change, however, it requires catalysts to be generated on an industrial scale. Nanomaterials offer several advantages over conventional HER catalysts, notab…
View article: Cations determine the mechanism and selectivity of alkaline ORR on Pt(111)
Cations determine the mechanism and selectivity of alkaline ORR on Pt(111) Open
The proton-coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long-standing enigma in electrocatalysis.
View article: Mechanistic Origins of the pH Dependency in Au-Catalyzed Glycerol Electro-oxidation: Insight from First-Principles Calculations
Mechanistic Origins of the pH Dependency in Au-Catalyzed Glycerol Electro-oxidation: Insight from First-Principles Calculations Open
Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend not only on the electrocatalyst but also on the ele…
View article: On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations
On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations Open
Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend on the electrocatalyst, but also on the electrode p…
View article: On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations
On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations Open
Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend on the electrocatalyst, but also on the electrode p…
View article: On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations
On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations Open
Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend on the electrocatalyst, but also on the electrode p…
View article: On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations
On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations Open
Electrocatalytic oxidation of glycerol (EOG) is an attractive approach to convert surplus glycerol to value-added products. Experiments have shown that EOG activity and selectivity depend on the electrocatalyst, but also on the electrode p…
View article: In Situ Formation of Nano Ni–Co Oxyhydroxide Enables Water Oxidation Electrocatalysts Durable at High Current Densities
In Situ Formation of Nano Ni–Co Oxyhydroxide Enables Water Oxidation Electrocatalysts Durable at High Current Densities Open
The oxygen evolution reaction (OER) limits the energy efficiency of electrocatalytic systems due to the high overpotential symptomatic of poor reaction kinetics; this problem worsens over time if the performance of the OER electrocatalyst …
View article: CCDC 1982841: Experimental Crystal Structure Determination
CCDC 1982841: 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 1590222: Experimental Crystal Structure Determination
CCDC 1590222: 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 1982842: Experimental Crystal Structure Determination
CCDC 1982842: 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 1982843: Experimental Crystal Structure Determination
CCDC 1982843: 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 1982844: Experimental Crystal Structure Determination
CCDC 1982844: 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 1590224: Experimental Crystal Structure Determination
CCDC 1590224: 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: Computational Studies of Reactions within the Solid State and on Solid Surfaces
Computational Studies of Reactions within the Solid State and on Solid Surfaces Open
The growing climate crisis makes it imperative that we reduce our energy consumption through process optimization and that we develop clean renewable sources of energy. This thesis addresses both challenges. The first part investigates the…
View article: Cryomilled Ni-Co-Se Enables Water Oxidation Electrocatalysts Durable at High Current Densities
Cryomilled Ni-Co-Se Enables Water Oxidation Electrocatalysts Durable at High Current Densities Open
The oxygen evolution reaction (OER) limits electrocatalysis due to the high overpotential incurred by the poor reaction kinetics; this problem worsens over time if the performance of the OER electrocatalyst diminishes during operation. Her…
View article: A generalized electronic diabatic model applied to two-state reactions.
A generalized electronic diabatic model applied to two-state reactions. Open
A generalized electronic diabatic model for chemical reactions includes a physical mechanism for the transition from a reactant-like to a product-like quantum state, namely, an external field. In our model, an external electric field coupl…