Kirsten M. Ø. Jensen
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View article: autoXAS: Automated Analysis of X-ray Absorption Spectroscopy Data
autoXAS: Automated Analysis of X-ray Absorption Spectroscopy Data Open
As time-resolved x-ray absorption spectroscopy experiments become more prevalent, new tools are required to process and analyze the large amounts of data measured efficiently. To address this growing demand, we developed autoXAS: a python …
View article: Exploring the Parameter Space of Colloidal High-Entropy Alloy Synthesis Methods
Exploring the Parameter Space of Colloidal High-Entropy Alloy Synthesis Methods Open
High-Entropy Alloy (HEA) nanoparticles have been subject to increasing interest as prospective catalyst materials. The potential of HEAs stem from their multi-component nature, allowing the tailoring of catalytic properties by controlling …
View article: Oxygen Vacancy-Induced Phase Transformations of Iron-Doped Titanium Oxide Nanostructures
Oxygen Vacancy-Induced Phase Transformations of Iron-Doped Titanium Oxide Nanostructures Open
Oxygen vacancies play a pivotal role in tailoring the electronic, optical, and catalytic properties of reducible metal oxides. Here, we provide a complete overview of oxygen vacancy-induced structural evolution of iron-doped titanium oxide…
View article: <i>In Situ</i> Grazing Incidence X-ray Total Scattering Reveals the Effect of the “Two-Step” Method for the Anodization of Aluminum Surfaces
<i>In Situ</i> Grazing Incidence X-ray Total Scattering Reveals the Effect of the “Two-Step” Method for the Anodization of Aluminum Surfaces Open
Thanks to its ability to form a lattice of self-ordered nanosized pores, nanoporous anodic aluminum oxide (NP-AAO) is a promising material with diverse applications, for example, as membrane for the controlled deposition of catalysts. NP-A…
View article: Linking Transition Metal Molybdate Formation to Polyoxometalate and Chloride Complex Speciation: An In Situ X‐Ray Total Scattering Study
Linking Transition Metal Molybdate Formation to Polyoxometalate and Chloride Complex Speciation: An In Situ X‐Ray Total Scattering Study Open
A profound mechanistic understanding of material formation is imperative for developing tailored syntheses. However, insights into solution‐based oxide syntheses remain limited. Hydrothermal MMoO 4 (M = Fe, Ni, Co) formation is governed by…
View article: High-quality ultra-fast total scattering and pair distribution function data using an X-ray free-electron laser
High-quality ultra-fast total scattering and pair distribution function data using an X-ray free-electron laser Open
High-quality total scattering data, a key tool for understanding atomic-scale structure in disordered materials, require stable instrumentation and access to high momentum transfers. This is now routine at dedicated synchrotron instrumenta…
View article: Learning in Higher Dimensions: A Strategy for Alloy Electrocatalyst Discovery
Learning in Higher Dimensions: A Strategy for Alloy Electrocatalyst Discovery Open
In this work, we demonstrate the inversion of the classical bottom-up approach to drive the discovery of improved energy conversion electrocatalysts top-down. Starting with complex alloy catalysts of many constituents, we down-select to op…
View article: Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X-ray Total Scattering
Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X-ray Total Scattering Open
A systematic approach for understanding the pH-dependent speciation of molecular metal-oxide nanoclusters beyond ambient conditions, which combines computational predictions with X-ray total scattering experiments, is presented. We demonst…
View article: Oxygen vacancy-induced phase transformations of iron-doped titanium oxide nanostructures
Oxygen vacancy-induced phase transformations of iron-doped titanium oxide nanostructures Open
Oxygen vacancies play a pivotal role in tailoring electronic, optical, and catalytic properties of reducible metal oxides. Here, we provide a complete overview of oxygen vacancy-induced structural evolution of iron-doped titanium oxide nan…
View article: Water-based synthesis of supported ultra-small High-Entropy Alloy nanoparticles
Water-based synthesis of supported ultra-small High-Entropy Alloy nanoparticles Open
High Entropy Alloys (HEAs) are emerging as a class of materials with immense potential in electrocatalysis. While several synthesis methods have been reported, simple and environmentally benign synthesis of HEA nanoparticles is lacking. In…
View article: Structure of a DNA‐Stabilized Ag <sub>16</sub> Cl <sub>2</sub> Nanocluster in Solution
Structure of a DNA‐Stabilized Ag <sub>16</sub> Cl <sub>2</sub> Nanocluster in Solution Open
We determine the first solution‐state structure of a DNA‐stabilized Ag 16 Cl 2 nanocluster using X‑ray total scattering and pair distribution function analysis. We find that the structure in solution exhibits both displacive and rotational…
View article: Structure of a DNA‐Stabilized Ag<sub>16</sub>Cl<sub>2</sub> Nanocluster in Solution
Structure of a DNA‐Stabilized Ag<sub>16</sub>Cl<sub>2</sub> Nanocluster in Solution Open
We determine the first solution‐state structure of a DNA‐stabilized Ag 16 Cl 2 nanocluster using X‑ray total scattering and pair distribution function analysis. We find that the structure in solution exhibits both displacive and rotational…
View article: Direct Synthesis of Amorphous Metal–Organic Frameworks from Nanoclusters
Direct Synthesis of Amorphous Metal–Organic Frameworks from Nanoclusters Open
The direct synthesis of amorphous metal–organic frameworks (aMOFs) is an appealing yet often avoided approach due to the perceived unpredictability of amorphous network formation. In this study, we develop a strategy for aMOF synthesis usi…
View article: Structural Changes of NiFe Layered Double Hydroxides During the Oxygen Evolution Reaction: A Diffraction and Total Scattering <i>Operando</i> Study
Structural Changes of NiFe Layered Double Hydroxides During the Oxygen Evolution Reaction: A Diffraction and Total Scattering <i>Operando</i> Study Open
NiFe‐layered double hydroxides (LDHs) are promising electrocatalysts for the oxygen evolution reaction (OER) in alkaline media. Here, operando X‐ray diffraction (XRD) and X‐ray total scattering are used with Pair Distribution Function (PDF…
View article: deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models
deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models Open
Novel materials drive progress across applications from energy storage to electronics. Automated characterization of material structures with machine learning methods offers a promising strategy for accelerating this key step in material d…
View article: Linking transition metal molybdate formation to polyoxometalate and chloride complex speciation: An in situ X-ray total scattering study
Linking transition metal molybdate formation to polyoxometalate and chloride complex speciation: An in situ X-ray total scattering study Open
A profound mechanistic understanding of material formation is imperative for developing tailored syntheses. However, insights into solution-based oxide syntheses remain limited to selected systems. Hydrothermal MMoO4 (M = Fe, Ni, Co) forma…
View article: Mechanistic insights into solvent-guided growth and structure of MoO<sub>2</sub> nanoparticles in solvothermal synthesis
Mechanistic insights into solvent-guided growth and structure of MoO<sub>2</sub> nanoparticles in solvothermal synthesis Open
Using in situ methods to investigate solvent effects on nanocrystalline MoO 2 formation, we show that the choice of solvent alters the formation pathway, directly impacting both the atomic structure and crystallite size of the formed mater…
View article: Control of Crystallization Pathways in the BiFeO<sub>3</sub>–Bi<sub>2</sub>Fe<sub>4</sub>O<sub>9</sub> System
Control of Crystallization Pathways in the BiFeO<sub>3</sub>–Bi<sub>2</sub>Fe<sub>4</sub>O<sub>9</sub> System Open
Bismuth ferrites, specifically perovskite-type BiFeO3 and mullite-type Bi2Fe4O9, hold significant technological promise as catalysts, photovoltaics, and room-temperature multiferroics. However, c…
View article: Intrinsic oxygen evolution reaction activity and stability enhancement of IrOx electrocatalysts by microwave irradiation
Intrinsic oxygen evolution reaction activity and stability enhancement of IrOx electrocatalysts by microwave irradiation Open
View article: Corrigendum: Design and Application of a Gas Diffusion Electrode (GDE) Cell for Operando and <i>In Situ </i>Studies
Corrigendum: Design and Application of a Gas Diffusion Electrode (GDE) Cell for Operando and <i>In Situ </i>Studies Open
View article: Structure of a DNA-Stabilised Ag16Cl2 Nanocluster in Solution
Structure of a DNA-Stabilised Ag16Cl2 Nanocluster in Solution Open
We determine for the first time the structure of a DNA-stabilised Ag16Cl2 nanocluster in solution using X-ray total scattering and pair distribution function analysis. We find that the structure in solution exhibits both displacive and rot…
View article: Monitoring the Structural Changes in Iridium Nanoparticles during Oxygen Evolution Electrocatalysis with <i>Operando</i> X-ray Total Scattering
Monitoring the Structural Changes in Iridium Nanoparticles during Oxygen Evolution Electrocatalysis with <i>Operando</i> X-ray Total Scattering Open
Understanding the structure of nanoparticles under (electro)catalytic operating conditions is crucial for uncovering structure-property relationships. By combining operando X-ray total scattering and pair distribution function analy…
View article: CHILI: <u>Ch</u> emically- <u>I</u> nformed <u>L</u> arge-scale <u>I</u> norganic Nanomaterials Dataset for Advancing Graph Machine Learning
CHILI: Ch emically- I nformed L arge-scale I norganic Nanomaterials Dataset for Advancing Graph Machine Learning Open
Advances in graph machine learning (ML) have been driven by applications in\nchemistry as graphs have remained the most expressive representations of\nmolecules. While early graph ML methods focused primarily on small organic\nmolecules, r…
View article: Order in Disorder: Tracking the Formation of High Entropy Solid Solutions and High Entropy Intermetallics by in situ PXRD/XAS
Order in Disorder: Tracking the Formation of High Entropy Solid Solutions and High Entropy Intermetallics by in situ PXRD/XAS Open
The recent focus on high entropy alloys in the field of electrocatalysis has led to a corresponding increase in interest in nanosizing these materials. Nevertheless, the precise mechanism by which they are formed at low temperatures remain…
View article: Different or the same? exploring the physicochemical properties and molecular mobility of celecoxib amorphous forms
Different or the same? exploring the physicochemical properties and molecular mobility of celecoxib amorphous forms Open
The influence of different preparation methods on the physicochemical properties of amorphous solid forms have gained considerable attention, especially with recent publications on pharmaceutical polyamorphism. In the present study, we hav…
View article: Impact of Nickel on Iridium–Ruthenium Structure and Activity for the Oxygen Evolution Reaction under Acidic Conditions
Impact of Nickel on Iridium–Ruthenium Structure and Activity for the Oxygen Evolution Reaction under Acidic Conditions Open
Proton exchange membrane water electrolysis (PEMWE) is a promising technology to produce hydrogen directly from renewable electricity sources due to its high power density and potential for dynamic operation. Widespread application of PEMW…
View article: Control of crystallization pathways in the BiFeO3 - Bi2Fe4O9 system
Control of crystallization pathways in the BiFeO3 - Bi2Fe4O9 system Open
Bismuth ferrates, specifically perovskite-type BiFeO₃ and mullite-type Bi₂Fe₄O₉, hold significant technological promise as catalysts, photovoltaics, and room-temperature multiferroics. However, challenges arise due to their frequent co-cry…
View article: Design and Application of a Gas Diffusion Electrode (GDE) Cell for Operando and In Situ Studies
Design and Application of a Gas Diffusion Electrode (GDE) Cell for Operando and In Situ Studies Open
Presented here is an electrochemical three-electrode Gas Diffusion Electrode (GDE) cell tailored for operandoand in situ investigations of electrocatalytic processes, with a particular focus on X-ray scattering studies. The optimized cell …
View article: From Gel to Crystal: Mechanism of HfO <sub>2</sub> and ZrO <sub>2</sub> Nanocrystal Synthesis in Benzyl Alcohol
From Gel to Crystal: Mechanism of HfO <sub>2</sub> and ZrO <sub>2</sub> Nanocrystal Synthesis in Benzyl Alcohol Open
Nonaqueous sol-gel syntheses have been used to make many types of metal oxide nanocrystals. According to the current paradigm, nonaqueous syntheses have slow kinetics, thus favoring the thermodynamic (crystalline) product. Here we investig…
View article: The Chemistry of Spinel Ferrite Nanoparticle Nucleation, Crystallization, and Growth
The Chemistry of Spinel Ferrite Nanoparticle Nucleation, Crystallization, and Growth Open
The nucleation, crystallization, and growth mechanisms of MnFe2O4, CoFe2O4, NiFe2O4, and ZnFe2O4 nanocrystallites prepared from coprecipitated transiti…