Gareth S. Parkinson
YOU?
Author Swipe
View article: Multi-Technique Characterization of Rhodium Gem-Dicarbonyls on TiO$_2$(110)
Multi-Technique Characterization of Rhodium Gem-Dicarbonyls on TiO$_2$(110) Open
Gem-dicarbonyls of transition metals supported on metal (oxide) surfaces are common intermediates in heterogeneous catalysis. While infrared (IR) spectroscopy is a standard tool for detecting these species on applied catalysts, the ill-def…
View article: Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation
Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation Open
Single atom catalysts (SACs) have attracted significant interest due to their unique properties and potential for enhancing catalytic performance in various chemical reactions. In this study, we atomistically explore adsorption properties …
View article: Multi-technique characterization of rhodium gem-dicarbonyls on TiO <sub>2</sub> (110)
Multi-technique characterization of rhodium gem-dicarbonyls on TiO <sub>2</sub> (110) Open
The study investigates rhodium gem-dicarbonyls on titania with a multi-technique approach, using XPS, IR, DFT+ U , and scanning probe microscopy. The findings have important implications for the rapidly growing field of single atom catalys…
View article: The surface phase diagram of Fe<sub>3</sub>O<sub>4</sub>(001) revisited
The surface phase diagram of Fe<sub>3</sub>O<sub>4</sub>(001) revisited Open
Understanding how the physical and electronic structures of metal-oxide surfaces evolve under varying conditions is crucial for optimizing their performance in applications such as catalysis.
View article: “Single-atom” catalysis: An opportunity for surface science
“Single-atom” catalysis: An opportunity for surface science Open
View article: Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation
Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation Open
Single atom catalysts (SACs) have attracted significant interest due to their unique properties and potential for enhancing catalytic performance in various chemical reactions. In this study, we atomistically explore adsorption properties …
View article: Real-space investigation of polarons in hematite Fe <sub>2</sub> O <sub>3</sub>
Real-space investigation of polarons in hematite Fe <sub>2</sub> O <sub>3</sub> Open
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behavior. The resulting polarons play a central role in many materials properties including electrical transport, interaction…
View article: On the dependence of the catalytic activity of nickel ferrite nanoparticles in the oxidative dehydrogenation of 2-propanol on the crystallite size
On the dependence of the catalytic activity of nickel ferrite nanoparticles in the oxidative dehydrogenation of 2-propanol on the crystallite size Open
Nickel ferrite spinel nanoparticles of different crystallite sizes were prepared in a glycine assisted sol-gel autocombustion reaction and characterised by powder x-ray diffraction, attenuated total reflection infrared spectroscopy, near a…
View article: Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations Open
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen bond…
View article: Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface
Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface Open
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
View article: Digging Its Own Site: Linear Coordination Stabilizes a Pt<sub>1</sub>/Fe<sub>2</sub>O<sub>3</sub> Single-Atom Catalyst
Digging Its Own Site: Linear Coordination Stabilizes a Pt<sub>1</sub>/Fe<sub>2</sub>O<sub>3</sub> Single-Atom Catalyst Open
Determining the local coordination of the active site is a prerequisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems and much emphasis is placed on density funct…
View article: A Multitechnique Study of C<sub>2</sub>H<sub>4</sub> Adsorption on a Model Single-Atom Rh<sub>1</sub> Catalyst
A Multitechnique Study of C<sub>2</sub>H<sub>4</sub> Adsorption on a Model Single-Atom Rh<sub>1</sub> Catalyst Open
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 wit…
View article: Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst Open
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density func…
View article: Quantitative measurement of cooperative binding in partially dissociated water dimers at the hematite R-cut surface
Quantitative measurement of cooperative binding in partially dissociated water dimers at the hematite R-cut surface Open
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
View article: A Multi-Technique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst
A Multi-Technique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst Open
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model Rh/Fe3O4(00…
View article: Infrared reflection absorption spectroscopy setup with incidence angle selection for surfaces of non-metals
Infrared reflection absorption spectroscopy setup with incidence angle selection for surfaces of non-metals Open
Infrared Reflection Absorption Spectroscopy (IRAS) on dielectric single crystals is challenging because the optimal incidence angles for light–adsorbate interaction coincide with regions of low IR reflectivity. Here, we introduce an optimi…
View article: Infrared Reflection Absorption Spectroscopy Setup with Incidence Angle Selection for Surfaces of Non-Metals
Infrared Reflection Absorption Spectroscopy Setup with Incidence Angle Selection for Surfaces of Non-Metals Open
Infrared Reflection Absorption Spectroscopy (IRAS) on dielectric single crystals is challenging because the optimal incidence angles for light-adsorbate interaction coincide with regions of low IR reflectivity. Here, we introduce an optimi…
View article: CO‐Induced Dimer Decay Responsible for Gem‐Dicarbonyl Formation on a Model Single‐Atom Catalyst
CO‐Induced Dimer Decay Responsible for Gem‐Dicarbonyl Formation on a Model Single‐Atom Catalyst Open
The ability to coordinate multiple reactants at the same active site is important for the wide‐spread applicability of single‐atom catalysis. Model catalysts are ideal to investigate the link between active site geometry and reactant bindi…
View article: CO‐induzierte Dimer‐Dissoziation verursacht Gem‐Dicarbonyl‐Bildung auf einem Einzelatom‐Katalysator‐Modell
CO‐induzierte Dimer‐Dissoziation verursacht Gem‐Dicarbonyl‐Bildung auf einem Einzelatom‐Katalysator‐Modell Open
Die Fähigkeit, mehrere Reaktanten an derselben aktiven Stelle zu koordinieren ist eine wichtige Voraussetzung für die breite Anwendbarkeit der Einzelatom‐Katalyse. Modellkatalysatoren sind ideal, um den Zusammenhang zwischen der Geometrie …
View article: Formation and stability of Fe-rich terminations of the Fe<sub>3</sub>O<sub>4</sub>(001) surface
Formation and stability of Fe-rich terminations of the Fe<sub>3</sub>O<sub>4</sub>(001) surface Open
Understanding how the structure of iron oxide surfaces varies with their environment is essential for rationalizing their role in (geo-)chemistry and optimizing their application in modern technologies. In this paper, we create Fe-rich ter…
View article: Stability of Iridium Single Atoms on Fe<sub>3</sub>O<sub>4</sub>(001) in the mbar Pressure Range
Stability of Iridium Single Atoms on Fe<sub>3</sub>O<sub>4</sub>(001) in the mbar Pressure Range Open
Stable single metal adatoms on oxide surfaces are of great interest for future applications in the field of catalysis. We studied iridium single atoms (Ir1) supported on a Fe3O4(001) single crystal, a model…
View article: A Multitechnique Study of C<sub>2</sub>H<sub>4</sub> Adsorption on Fe<sub>3</sub>O<sub>4</sub>(001)
A Multitechnique Study of C<sub>2</sub>H<sub>4</sub> Adsorption on Fe<sub>3</sub>O<sub>4</sub>(001) Open
The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature-programmed desorption (TPD), scanning tu…
View article: A Multi-Technique Study of C2H4 Adsorption on Fe3O4(001)
A Multi-Technique Study of C2H4 Adsorption on Fe3O4(001) Open
The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature programmed desorption (TPD), scanning tunneling microscopy, x-ray photoelectron spec…
View article: Hematite <i>α</i>‐Fe<sub>2</sub>O<sub>3</sub>(0001) in Top and Side View: Resolving Long‐Standing Controversies about Its Surface Structure
Hematite <i>α</i>‐Fe<sub>2</sub>O<sub>3</sub>(0001) in Top and Side View: Resolving Long‐Standing Controversies about Its Surface Structure Open
Hematite is a common iron oxide found in nature, and the α ‐Fe 2 O 3 (0001) plane is prevalent on the nanomaterial utilized in photo‐ and electrocatalytic applications. The atomic‐scale structure of the surface remains controversial despit…
View article: Real-space investigation of polarons in hematite Fe2O3
Real-space investigation of polarons in hematite Fe2O3 Open
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical pr…
View article: Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe<sub>3</sub>O<sub>4</sub>(111)
Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe<sub>3</sub>O<sub>4</sub>(111) Open
The (111) facet of magnetite (Fe3O4) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density function…
View article: Hematite $α-Fe_{2}O_{3}(0001)$ in top and side view: resolving long-standing controversies about its surface structure
Hematite $α-Fe_{2}O_{3}(0001)$ in top and side view: resolving long-standing controversies about its surface structure Open
Hematite $α-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is challenging. This…
View article: A study of Pt, Rh, Ni and Ir dispersion on anatase TiO2(101) and the role of water
A study of Pt, Rh, Ni and Ir dispersion on anatase TiO2(101) and the role of water Open
Understanding how metal atoms are stabilized on metal oxide supports is\nimportant for predicting the stability of single-atom catalysts. In this study,\nwe use scanning tunnelling microscopy (STM) and x-ray photoelectron\nspectroscopy (XP…
View article: Analysis of Temperature-Programmed Desorption via Equilibrium Thermodynamics
Analysis of Temperature-Programmed Desorption via Equilibrium Thermodynamics Open
Temperature-programmed desorption (TPD) experiments in surface science are usually analyzed using the Polanyi-Wigner equation and/or transition-state theory. These methods are far from straightforward, and the determination of the pre-expo…
View article: Preface to the Special Issue on Single Atom Catalysis
Preface to the Special Issue on Single Atom Catalysis Open