High Resolution EPR

Empirical electrocatalyst research generally consists of the synthesis and experimental characterization of catalysts and the analysis of electrolysis products by conventional analytical techniques. In‐situ electron paramagnetic resonance spectro‐electrochemistry provides an evidence‐based in‐depth understanding of the formed intermediates and the reaction mechanism enabling the desired tuning of electrocatalysts. The use of this technique has been underexploited because of the opposite requirements they impose on the conventional setup. In this work, a versatile electrode with commercially available indium tin oxide on polyethylene terephthalate (PET) was constructed for the first time which can fit inside commonly used flat cells. It allows reproducible electrodeposition of catalytic material combined with sensitive radical detection, owing to its large surface area and minimal disruption to the resonator's Q‐factor. Moreover, with a resistivity of 8–10 Ω sq−1, the surface potential of the thin semiconductor electrode within the resonator was well‐controlled, allowing targeted radical production.

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Density functional theory calculations of copper‐doped rutile crystals: Local structural, electronic, optical, and electron paramagnetic resonance properties

Shen

et al. 2021

Magnetic Reson in Chemistry

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The local structural, electronic, optical, and electron paramagnetic resonance (EPR) properties are uniformly studied for Cu2+‐doped rutile (TiO2) crystals by using the density functional theory (DFT) calculations. The local cation–oxygen bond lengths and planar bond angle, band gap, Mulliken charge and overlapping population, density of state (DOS), and UV–Vis absorption spectra are calculated for pure and copper‐doped rutile. The smaller overlapping population of Cu–O bonds in the doped system than Ti–O bonds in pure rutile reflects weaker orbital admixtures or covalency of the former. Compared with pure rutile, Cu2+ doping leads to significant redshift of the UV–Vis absorption band and the narrow impurity band in visible and near‐infrared regions arising from the Cu2+ d–d transitions and narrowing of the band gap by about 0.636 eV, possibly suggesting enhancement of visible light activity. The Cu dopant induces a spin magnetic moment of 0.74 μB for the doped rutile. The calculated UV–Vis absorption spectra and spin Hamiltonian parameters for copper‐doped rutile show reasonable agreement with the experimental data and some improvement related to the previous perturbation formula calculations. Present systematic studies would be helpful to understand the mechanisms of the enhancement in the optical and magnetic properties of this material with transition‐metal (especially Cu2+) dopants.

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High Resolution EPR

Cited by 10 publications

References 72 publications

Studying Ribozymes with Electron Paramagnetic Resonance Spectroscopy

Studying Ribozymes with Electron Paramagnetic Resonance Spectroscopy

A Versatile In‐Situ Electron Paramagnetic Resonance Spectro‐electrochemical Approach for Electrocatalyst Research

Density functional theory calculations of copper‐doped rutile crystals: Local structural, electronic, optical, and electron paramagnetic resonance properties

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