Composition-driven Cu-speciation and reducibility in Cu-CHA zeolite catalysts: a multivariate XAS/FTIR approach to complexity
The small pore Cu-CHA zeolite is attracting increasing attention as a versatile platform to
design novel single-site catalysts for deNOx applications and for the direct conversion of …
design novel single-site catalysts for deNOx applications and for the direct conversion of …
[HTML][HTML] Machine-Learning Strategies for the Accurate and Efficient Analysis of X-ray Spectroscopy
T Penfold, L Watson, C Middleton… - Machine Learning …, 2024 - iopscience.iop.org
Computational spectroscopy has emerged as a critical tool for researchers looking to
achieve both qualitative and quantitative interpretations of experimental spectra. Over the …
achieve both qualitative and quantitative interpretations of experimental spectra. Over the …
Optimized finite difference method for the full-potential XANES simulations: Application to molecular adsorption geometries in MOFs and metal–ligand intersystem …
Accurate modeling of the X-ray absorption near-edge spectra (XANES) is required to
unravel the local structure of metal sites in complex systems and their structural changes …
unravel the local structure of metal sites in complex systems and their structural changes …
Speciation and thermodynamic properties for cobalt chloride complexes in hydrothermal fluids at 35–440 C and 600 bar: an in-situ XAS study
Aqueous Co (II) chloride complexes play a crucial role in cobalt transport and deposition in
ore-forming hydrothermal systems, ore processing plants, and in the corrosion of special Co …
ore-forming hydrothermal systems, ore processing plants, and in the corrosion of special Co …
An XAS study of the structure and thermodynamics of Cu (I) chloride complexes in brines up to high temperature (400 C, 600 bar)
The transport and deposition of copper in saline hydrothermal fluids are controlled by the
stability of copper (I) complexes with ligands such as chloride. Despite their role in the …
stability of copper (I) complexes with ligands such as chloride. Despite their role in the …
Caught while Dissolving: Revealing the Interfacial Solvation of the Mg2+ Ions on the MgO Surface
Interfaces between water and materials are ubiquitous and are crucial in materials sciences
and in biology, where investigating the interaction of water with the surface under ambient …
and in biology, where investigating the interaction of water with the surface under ambient …
In-situ X-ray absorption study of iron (II) speciation in brines up to supercritical conditions
X-ray absorption spectroscopy (XAS) measurements were used to determine the
coordination structure and to derive the speciation of aqueous ferrous chloride complexes in …
coordination structure and to derive the speciation of aqueous ferrous chloride complexes in …
The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity
DZ Caralampio, JM Martínez, RR Pappalardo… - Physical Chemistry …, 2017 - pubs.rsc.org
Physicochemical properties of the two heaviest stable alkaline cations, Rb+ and Cs+, in
water have been examined from classical molecular dynamics (MD) simulations. Alkaline …
water have been examined from classical molecular dynamics (MD) simulations. Alkaline …
On the Role of Water in the Formation of a Deep Eutectic Solvent Based on NiCl2·6H2O and Urea
The metal-based deep eutectic solvent (MDES) formed by NiCl2· 6H2O and urea in 1: 3.5
molar ratio has been prepared for the first time and characterized from a structural point of …
molar ratio has been prepared for the first time and characterized from a structural point of …
XANES reveals the flexible nature of hydrated strontium in aqueous solution
P D'Angelo, V Migliorati, F Sessa… - The Journal of …, 2016 - ACS Publications
X-ray absorption near-edge structure (XANES) spectroscopy has been used to determine
the structure of the hydrated strontium in aqueous solution. The XANES analysis has been …
the structure of the hydrated strontium in aqueous solution. The XANES analysis has been …