The international scientific journal Faraday Discussions offers discussion summaries and research papers, in physical chemistry, chemical physics and biophysical chemistry.
The publisher is the Royal Society of Chemistry, UK. The copyright and publishing rights of specialized products listed below are in this publishing house. This is also responsible for the content shown.
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Additional research articles see Current Chemistry Research Articles. Magazines with similar content (physical chemistry and chemical physics):
- ChemPhysChem.
- International Reviews in Physical Chemistry.
- Journal of Chemical Physics.
- Journal of Physical Chemistry A.
- Journal of Physical Chemistry B.
- Journal of Physical Chemistry C.
- Journal of Physical Organic Chemistry.
- Physical Chemistry Chemical Physics PCCP.
- Russian Journal of Physical Chemistry A.
- Russian Journal of Physical Chemistry B.
Faraday Discussions - Abstracts
DOI: 10.1039/D2FD00054G, Paper
In 1922, Lindemann proposed the now-well-known mechanism for pressure-dependent rate constants for unimolecular reactions: reactant molecules with sufficiently high energies dissociate more quickly than collisions can reestablish the Boltzmann distribution...
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Datum: 20.05.2022
Spiers Memorial Lecture: Prospects for photoelectron spectroscopy
DOI: 10.1039/D2FD00071G, Paper


An overview is presented of recent advances in photoelectron spectroscopy, focussing on advances in in situ and time-resolved measurements, and in extending the sampling depth of the technique. The future...
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Datum: 20.05.2022
DOI: 10.1039/D2FD00082B, Paper
An effort to prepare different non-stoichiometric CuxSy compounds starting from elemental precursors using mechanochemistry was made in this study. However, out of 7 stoichiometries tested, it was only possible to...
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Datum: 18.05.2022
Reaction surfaces and interfaces of metal sulfides: cryo-XPS meets HAXPES and DFT
DOI: 10.1039/D1FD00104C, Paper
Cryo-XPS study of fast-frozen particulate PbS and ZnS in aqueous solutions allows the minimizing of the distortions of the reaction interfaces.
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Datum: 12.05.2022
Electron scattering properties of biological macromolecules and their use for cryo-EM map sharpening
DOI: 10.1039/D2FD00078D, Paper


Resolution-dependent loss of contrast in cryo-EM maps may obscure features at high resolution that are critical for map interpretation. Post-processing of cryo-EM maps can improve the interpretability by adjusting the...
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Datum: 12.05.2022
Chemical and electronic structure of the heavily intermixed (Cd,Zn)S:Ga/CuSbS2 interface
DOI: 10.1039/D2FD00056C, Paper


The interface formation and chemical and electronic structure of the (Cd,Zn)S:Ga/CuSbS2 thin-film solar cell heterojunction was studied using hard X-ray photoelectron spectroscopy (HAXPES) of the bare absorber and a buffer/absorber...
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Datum: 11.05.2022
Evolution of surface and sub-surface morphology and chemical state of exsolved Ni nanoparticles
DOI: 10.1039/D1FD00123J, Paper


Dynamic surface and subsurface morphology and chemistry of socketed nanoparticles is monitored in situ for an important emerging class of nanoparticles.
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Datum: 11.05.2022
Characterization of buried interfaces using Ga Kα hard X-ray photoelectron spectroscopy (HAXPES)
DOI: 10.1039/D2FD00021K, Paper
HAXPES enables the detection of buried interfaces with an increased photo electron sampling depth.
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Datum: 09.05.2022
Small molecule activation and synthetic analogues: general discussion
DOI: 10.1039/D2FD90012B, Discussion
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Datum: 09.05.2022
Selective hydrogenation of graphene on Ir(111): an X-ray standing wave study
DOI: 10.1039/D1FD00122A, Paper


Graphene on Ir(111) was hydrogenated selectively in the HCP and FCC regions by controlling the substrate temperature during exposure. Hydrogenated carbon in these areas both form ordered clusters, but are found to contribute to different components.
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Datum: 06.05.2022
Electron transfer, spectroscopy and theory: general discussion
DOI: 10.1039/D2FD90013K, Discussion
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Datum: 05.05.2022
Introductory lecture: general discussion
DOI: 10.1039/D2FD90011D, Discussion
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Datum: 05.05.2022
DOI: 10.1039/D1FD00119A, Paper


The temperature-dependence of photoemission from a gold alloy, n-type β-Ga2O3 and p-type diamond reveals reversible and irreversible changes in energy, due to changes in surface chemistry, band-bending, thermal expansion and a surface photovoltage.
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Datum: 05.05.2022
Natural and artificial enzymes and medicinal aspects: general discussion
DOI: 10.1039/D2FD90014A, Discussion
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Datum: 05.05.2022
DOI: 10.1039/D1FD00108F, Paper


Time-resolved photoemission spectroscopy is used to study the photophysics of droplets containing dioctyl phthalate. Long-lived excited states survive longer at lower phthalate concentrations, and in larger or electrically charged droplets.
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Datum: 04.05.2022
Concluding remarks: discussion on natural and artificial enzymes including synthetic models
DOI: 10.1039/D2FD00073C, Paper
This paper overviews the final remarks lecture delivered (by K. D. K.) at the end of this bioinorganic chemistry Faraday Discussion, held online for a worldwide audience from January 31 – February 3, 2022.
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Datum: 04.05.2022
In situ surface analysis of palladium–platinum alloys in methane oxidation conditions
DOI: 10.1039/D1FD00113B, Paper


Pd and Pd–Pt alloys are studied with NAP-XPS under methane oxidation conditions. Pd–Pt catalysts showed greater resistance to oxidation under reaction conditions, with this coupled to surface restructuring and Pt migration away from the surface.
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Datum: 29.04.2022
Rapid thermal annealing process for Se thin-film solar cells
DOI: 10.1039/D2FD00070A, Paper
Recently, selenium (Se) has regained interest as possible wide-bandgap photovoltaic material for silicon-based tandem applications. However, the easy sublimation of Se below the melting point (220 °C) brings challenges for...
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Datum: 27.04.2022
DOI: 10.1039/D2FD00068G, Paper
A combined experimental and theoretical study of quantum state-resolved rotational energy transfer kinetics of optically centrifuged CO molecules is presented. In the experiments, inverted rotational distributions of CO in rotational...
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Datum: 26.04.2022
Progress in understanding crystallisation: a personal perspective
DOI: 10.1039/D2FD00077F, Paper


A personal impression of the progress that has been made towards appreciating the complexity of crystallisation over the past forty years, to put this Faraday Discussion in context.
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Datum: 26.04.2022
Spiers Memorial Lecture: Assembly-based pathways of crystallization
DOI: 10.1039/D2FD00061J, Paper


We review recent investigations into crystal growth by particle attachment, with an emphasis on oriented attachment.
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Datum: 24.03.2022
DOI: 10.1039/D1FD00103E, Paper
We have used the ΔSCF method for calculating TM 2p3/2 core electron binding energies in compounds of first row transition metals. After correcting for element dependent systematic errors, the MAE of the calculated binding energies is just 0.20 eV.
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Datum: 09.03.2022
Photo-induced lattice distortion in 2H-MoTe2 probed by time-resolved core level photoemission
DOI: 10.1039/D1FD00105A, Paper
The optical excitation of a 2H-MoTe2 crystal leads to a lattice deformation in the out-of-plane direction which has a lifetime of about 600 ps. The atomic displacement results in a transient binding energy shift of the Te 4d core level.
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Datum: 03.03.2022
DOI: 10.1039/D1FD00107H, Paper
We have monitored the temporal evolution of the band bending at controlled silicon surfaces after a fs laser pump excitation.
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Datum: 28.02.2022
Electrocatalytic alcohol oxidation by a molecular iron complex
DOI: 10.1039/D1FD00074H, Paper
An efficient electrochemical method for the selective oxidation of alcohols to their corresponding aldehydes/ketones using a biomimetic iron complex, [(bTAML)FeIII–OH2]−, as the redox mediator in an undivided electrochemical cell with inexpensive carbon and nickel electrodes using water as an oxygen source is reported.
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Datum: 17.02.2022
Resonant X-ray photoelectron spectroscopy: identification of atomic contributions to valence states
DOI: 10.1039/D1FD00117E, Paper


We demonstrate the validity of using valence resonant X-ray photoelectron spectroscopy to identify atomic contributions for both solutes and solvents.
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Datum: 16.02.2022
DOI: 10.1039/D1FD00075F, Paper


Density functional theory calculations reveal subtle differences between the mechanism of asymmetric transfer hydrogenation of a ketone by half-sandwich Ru(II) and Os(II) arene catalysts with 5 chiral centres with formate as the hydride source.
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Datum: 14.02.2022
DOI: 10.1039/D1FD00071C, Paper
A Cu(III) intermediate, ADBPD, effects novel dehalogenation–hydroxylations of exogenous phenolates; it is best formulated as containing 2 phenolates/Cu2O2 core.
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Datum: 14.02.2022
DOI: 10.1039/D1FD00094B, Paper
Two-dimensional 13C HYSCORE spectroscopy, in conjunction with QM/MM and DFT, indicates that methanol binds to the Mn4Ca-oxo cluster in the S2 state of D1-N87A photosystem II from Synechocystis sp. PCC 6803.
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Datum: 11.02.2022
DOI: 10.1039/D1FD00114K, Paper


Different operando approaches based in PES were used and compared under OER conditions on IrOx. ResPES indicates that single coordinated oxygen atoms (μ1-O) are the active species yielding the formation of peroxo (μ1-OO) and finally O2 as product.
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Datum: 08.02.2022
DOI: 10.1039/D1FD00120E, Paper
We propose a strategy for time-resolved measurements that can provide quantitatively reconciled spectroscopic (AP-XPS) and kinetic (TAP) information about catalytic reactions on tailored 2D and 3D model materials prepared via Atomic layer deposition (ALD).
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Datum: 07.02.2022
Dynamics over a Cu–graphite electrode during the gas-phase CO2 reduction investigated by APXPS
DOI: 10.1039/D1FD00121C, Paper
We use ambient pressure X-ray photoelectron and absorption spectroscopies coupled with on-line gas detection to investigate in situ performance and interface chemistry of an electrodeposited Cu on a carbon support under conditions of CO2 reduction.
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Datum: 07.02.2022
Photoelectron spectra of water and simple aqueous solutions at extreme conditions
DOI: 10.1039/D2FD00003B, Paper
We present calculations of the photoelectron spectra of water and a simple solution of NaCl under pressure at conditions relevant to the Earth’s interior (11 GPa and 1000 K).
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Datum: 27.01.2022
DOI: 10.1039/D1FD00118C, Paper


In situ deposition is critical to studying interfacial reactions between alkali-metals and solid electrolytes. The species formed on Li6PS5Cl are found to vary with deposition method, with impingement of more energetic atoms causes physical damage.
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Datum: 26.01.2022
Simulating intergrowth formation in zeolite crystals: impact on habit and functionality
DOI: 10.1039/D1FD00097G, Paper
A kinetic Monte Carlo approach for modelling crystal growth, allowing simulation of crystal habit and surface fine structure in materials containing high levels of stacking faults.
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Datum: 22.01.2022
Understanding methanol dissociative adsorption and oxidation on amorphous oxide films
DOI: 10.1039/D1FD00109D, Paper
Methanol oxidation on amorphous aluminum-transition metal oxides: active sites, intermediates, and support effects via photoelectron spectroscopy and mass spectrometry.
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Datum: 21.01.2022
DOI: 10.1039/D1FD00110H, Paper
In this review, the status of hard X-ray photoelectron spectroscopy (HAXPES) implemented with chromium Kα excitation (5.414 keV) and applied to technological research in nanoelectronics is presented.
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Datum: 21.01.2022
Oxygen relocation during HfO2 ALD on InAs
DOI: 10.1039/D1FD00116G, Paper


In situ and time-resolved APXPS reveals the initial ALD process beyond the standard ligand exchange model, resulting in native oxide-free InAs/HfO2 interfaces for high-speed MOSFET.
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Datum: 20.01.2022
Spiers Memorial Lecture: activating metal sites for biological electron transfer
DOI: 10.1039/D2FD00001F, Paper
The unique spectroscopic features of metalloenzymes reflect novel geometric and electronic structures imposed by the protein activating the metal sites for efficient biological function.
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Datum: 17.01.2022
DOI: 10.1039/D1FD00102G, Paper
XPS data recorded under AC modulation together with simulations allows extraction of impedance-type information.
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Datum: 12.01.2022
DOI: 10.1039/D1FD00106J, Paper
XPS spectra demonstrate that the chemistry of well-inhibited carbon steel interfaces, formed through sorption of organic surface-actives, is acid dependent.
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Datum: 06.01.2022
Enzymatic X-ray absorption spectroelectrochemistry
DOI: 10.1039/D1FD00079A, Paper


X-ray absorption spectroelectrochemistry has the potential to provide insight into enzyme mechanisms. However, protein loading on the electrode surface must be optimized and controls in place to differentiate electrochemically driven changes from beam induced damage.
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Datum: 13.12.2021
A GPx-mimetic copper vanadate nanozyme mediates the release of nitric oxide from S-nitrosothiols
DOI: 10.1039/D1FD00067E, Paper
In this paper, we discuss for the first time that copper vanadate (CuV2O6) can not only release NO from S-nitrosothiols but can also control ROS levels by functionally mimicking the antioxidant enzyme glutathione peroxidase at physiological pH..
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Datum: 09.12.2021
A bio-inspired heterodinuclear hydrogenase CoFe complex
DOI: 10.1039/D1FD00085C, Paper
The performance for H2 production of a bio-inspired CoFe complex was evaluated and compared to its two efficient FeFe and NiFe analogs. Unexpectedly, it did not show any electrocatalytic activity for H2 production.
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Datum: 06.12.2021
DOI: 10.1039/D1FD00069A, Paper
We here demonstrate the interest of incorporating substrate diffusion tools in multiscale modelling of artificial metalloenzymes.
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Datum: 19.11.2021
Intermediate-spin iron(IV)-oxido species with record reactivity
DOI: 10.1039/D1FD00073J, Paper
The iron(IV)-oxido-chlorido complex shown has an S = 1 ground state and is the most reactive nonheme iron oxidant. It is shown that the reactivity relates to the energy of the dx2−y2 orbital and therefore to the ligand field strength of the co-ligand.
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Datum: 08.11.2021
Can you break the oxo-wall? A multiconfigurational perspective
DOI: 10.1039/D1FD00072A, Paper
Ab initio CASSCF/NEVPT2 calculations were utilised to offer a multiconfigurational perspective on the high-valent metal–oxo species that exist beyond the oxo-wall.
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Datum: 08.11.2021
O2 reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale
DOI: 10.1039/D1FD00076D, Paper
Iron porphyrins are synthesized by systematically introducing electron withdrawing groups (EWGs) on pyrroles to evaluate the relationship between rate (k) and overpotential (η).
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Datum: 05.11.2021
DOI: 10.1039/D1FD00066G, Paper
A synthetic mimic for the putative FeIV2O2 diamond core of sMMOH-Q.
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Datum: 05.11.2021
DOI: 10.1039/D1FD00059D, Paper


Mechanistic pathways in sensitised lanthanide luminescence.
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Datum: 05.11.2021
DOI: 10.1039/D1FD00068C, Paper


Using a combination of CW-EPR X-band spectroscopy and DFT calculations, we show that the active site of a chitin-active AA10 lytic polysaccharide monooxygenase can exist in three different protonation states, representing the ionisation of the coordinating groups.
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Datum: 04.11.2021
DOI: 10.1039/D1FD00070E, Paper


A new artificial metalloenzyme for the transfer hydrogenation reaction of cyclic imines following a supramolecular anchoring strategy of the Ir-based metal catalyst to a natural alcohol hydrogenase supported by computational modelling from the start.
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Datum: 29.10.2021
DOI: 10.1039/D1FD00065A, Paper
We have found that CYP152A1 possesses catalase activity, which competes with the hydroxylation of long-chain fatty acids, the oxidation of non-native substrates, and haem degradation.
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Datum: 27.10.2021
Oxidative dehalogenation of halophenols by high-valent nonheme iron(IV)-oxo intermediates
DOI: 10.1039/D1FD00064K, Paper
A detailed kinetics and mechanistic study on the reactivity of nonheme iron(iv)-oxo complexes for the dehalogenation reactions with halophenols reveals that the reaction proceeds via initial H-atom abstraction. The product distribution indicates that more than one reaction pathway is plausible.
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Datum: 22.10.2021
Syntheses and investigation of metal complexes with macrocyclic polythioether ligands
DOI: 10.1039/D1FD00062D, Paper
Copper(I) complexes with macrocyclic thioether ligands reacted with ozone to form labile “dioxygen adduct” complexes.
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Datum: 16.10.2021
Category: Current Chemistry Research
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