RSC - Faraday Discuss. latest articles

Role of Iron Incorporation in the Structural and Chemical Stability of Spinel Cobalt Oxide under Oxygen Evolution Reaction Conditions in Neutral Media

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00075D, Paper

Etsushi Tsuji, Yuki Shinagawa, Hiroyuki Okada, Satoshi Suganuma, Naonobu Katada
Stable, earth-abundant catalysts for the oxygen evolution reaction (OER), which is a bottleneck in water electrolysis, operating in neutral media, are essential for advancing environmentally friendly water electrolysis and CO2...
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Towards direct dynamics simulation of photochemistry without the Born-Oppenheimer approximation

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00096G, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Jong-Kwon Ha, Edith Leal-Sánchez, Ryan J MacDonell
The simulation of photochemical reactions requires a quantum mechanical treatment of electronic and nuclear dynamics. Most simulation approaches use the Born-Oppenheimer (BO) approximation and calculations of nonadiabatic couplings to evolve...
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Helium spin-echo as a surface-sensitive probe of vibrational energy dissipation

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D5FD00162E, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Anton Tamtögl, John Ellis, William Allison, Agata Sabik, Grażyna Antczak, A. P. Jardine
Helium spin-echo spectroscopy can directly quantify linewidths and lifetimes of surface vibrational modes, from Rayleigh waves on Ag(001) to vibrations of organic molecules, giving direct access to energy dissipation and coherence at interfaces.
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Glucose electrooxidation reaction on Ni-based nanocatalysts for replacing OER in alkaline electrolyser

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00078A, Paper

Axel Rigoulet, Thibault Rafaïdeen, Teko Wilhelmin Napporn, Christophe Coutanceau
In a backdrop of energy transition and geopolitical tensions, efficient biomass-assisted hydrogen production with non-platinum group metals is sought out. Understanding of the related reaction mechanisms is crucial for the...
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Advances in the Projected Forces and Momenta Decoherence Method for Attosecond Nonadiabatic Molecular Dynamics

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00086J, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Gilbert Grell, Joachim Galiana, Stefano M. Cavaletto, Jesus Gonzalez-Vazquez, Alicia Palacios, Fernando Martín
The Projected Forces and Momenta (PFM) decoherence correction has been recently introduced [J. Chem. Theory Comput. 2025, 21, 10645] and successfully applied for trajectory surface-hopping (TSH) simulations describing the coupled...
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Understanding Solid Electrolyte Interphase Formation in Hydroborate-Based All-Solid-State Batteries

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00022C, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Hugo Braun, Arndt Remhof, Corsin Battaglia
Hydroborate solid electrolytes are attracting increasing attention as alternatives to argyrodite electrolytes for all-solid-state lithium and sodium batteries. In this work, we first summarize recent progress in mixed‑anion closo‑hydroborate and...
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Near-infrared vibrational second harmonic generation: a new nonlinear interfacial vibrational spectroscopy

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D5FD00124B, Paper

Somaiyeh Dadashi, Ziyad Thekkayil, Eric Borguet
NIR-vSHG, a new nonlinear laser spectroscopy technique, enables determination of interfacial bond anharmonicity and dissociation energies by exciting higher up the vibrational manifold.
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Unified adiabatic and diabatic excited-state description via the ensemble-variational quantum eigensolver

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00064A, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Christophe Soule, Bruno SENJEAN, Benjamin Lasorne
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called ensemble-variational quantum eigensolver has been designed to...
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Solid-liquid electrolyte interphases in quasi-solid-state lithium-sulfur batteries with argyrodite-type solid electrolyte separators

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00058D, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Mistry Jaimini Jessica, Sramana Kundu, Lechen Yang, Longlong Wang, Mark P Stockham, Ben Spencer, Dominic Spencer-Jolly
Quasi-solid-state lithium-sulfur batteries offer a promising route to combine the high energy density of lithium-sulfur chemistry with improved interfacial stability. However, their performance is limited by the formation of resistive...
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Spectrally Resolved X-Ray Scattering

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00068A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

David J Romano, Benjamin H Savitzky, Andres Moreno Carrascosa, Alexander Narkiewicz-Jodko, Joseph D Geiser, Patrick Y Wang, Lisa Huang, Stuart W. Crane, Xinxin Cheng, Mengning Liang, Sandra Mous, Michael P Minitti, Mats Simmermacher, Adam Kirrander, Peter M. Weber
The Bethe surface represents the X-ray scattering cross section as a function of momentum transfer and energy loss, mapping the electronic spectrum of the target via the inelastic transition matrix...
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CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D5FD00158G, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Nail El Hocine Barama, Chunlei Wang, Panukorn Sombut, David Rath, Adam Lagin, Martin Ormoš, Lena Puntscher, Faith J. Lewis, Zdeněk Jakub, Florian Kraushofer, Moritz Eder, Matthias Meier, Michael Schmid, Ulrike Diebold, Cesare Franchini, Peter Matvija, Jiří Pavelec, Gareth S. Parkinson
A model Rh/Fe₃O₄(001) single-atom catalyst enables site-resolved assignment of CO stretching frequencies.
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Spiers Memorial Lecture: Breakdown of universality in angstrom-scale flows

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D6FD00054A, Paper

Lydéric Bocquet
Angstrom-scale fluidics reveals behaviors that defy universal laws, from anomalous dielectric effects to memristive transport. This breakdown of universality is not a limitation but an asset to enable new functionalities.
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Evolution of size-selected Pt cluster catalysts on prototypical oxide supports

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D6FD00002A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Lorenz J. Falling, Maximilian Huber, Johanna Reich, Matthias Krinninger, Sebastian Kaiser, Markus Döblinger, Marian D. Rötzer, Maximilian Krause, Andrey Shavorskiy, Suyun Zhu, Ueli Heiz, Hendrik Bluhm, Friedrich Esch, Barbara A. J. Lechner
In this comparative study of size-selected Pt clusters on single crystalline oxide supports, we consider the effects of support doping and oxidation state, gas composition and pressure, temperature and cluster size using NAP-XPS and STM.
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Beyond Minimum Energy Conical Intersections: A Data-Driven Reconstruction of the Accessible Intersection Seam

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00060F, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Conner Baucom, Eleftherios Mainas, Elisa Pieri
Minimum energy conical intersections (MECIs) are widely used to rationalize nonadiabatic relaxation pathways, yet it remains unclear to what extent they provide a representative description of the intersection seam effectively...
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Electrostatic screening in nanotubes: a tubular response function framework

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D5FD00148J, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Peter Gispert, Nikita Kavokine
We introduce tubular response functions – a generalisation of surface response functions that captures how nanotubes with arbitrary electronic properties screen Coulomb interactions.
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NMR spectroscopic investigation of LiNO₃-induced SEI modification in Li–S batteries: A concentration-dependent study

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00047A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Jana Beatrice Fritzke, Mark Stockham, Marie Juramy, Samuel D. S. Fitch, Liam Furness, Nuria Garcia-Araez, Clare P. Grey
The growing demand for sustainable energy has intensified efforts to develop safer, high-performance batteries. Lithium metal offers exceptional energy density but is limited by safety concerns and short cycle life....
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A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00061D, Paper

Luan Gabriel Fonseca dos Santos, Julio Cesar Chagas, Mikołaj Martyka, Pavlo O. Dral, Mario Barbatti, Francisco B.C. Machado, Richard Messerly, Hans Lischka
Accurate simulations of excited-state photodynamics of polyenes remain challenging due to the high computational cost of multireference electronic-structure methods required to describe the coexistence of ionic and covalent states. In...
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Role of Tin Seed Layers in SEI Evolution and Lithium Electrodeposition

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00048G, Paper

Open Access

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Evelyn Wiśniewska, Xiaorui Shi, Rone Newitt, Ved Sanyal, Krishnaveni Palanisamy, Svetlana Menkin
Metal batteries employing lithium or sodium anodes offer exceptional energy density but are limited by interfacial instability and uneven metal deposition, particularly in anode-free designs where lithium is plated onto...
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Time-resolved extreme ultraviolet photoelectron spectroscopy of 4-bromophenotate anions in a liquid jet

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00059B, Paper

Do Hyung Kang, Jaydeep Basu, Neal Haldar, Daniel M Neumark
The dynamics of photo-excited 4-bromophenolate anions in aqueous solution are investigated using femtosecond extreme ultraviolet (XUV) time-resolved photoelectron spectroscopy (TRPES) in a liquid flat jet. Excitation to the first singlet...
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Developing the science of self-healing catalysts

Faraday Discuss., 2026, Advance Article
DOI: 10.1039/D5FD00154D, Paper

Abhaya K. Datye, Hien Pham, Andrew DeLaRiva, Brandon Burnside, Yipeng Sun, Andeas Sundermann, Yong Wang
Aging Pt catalysts in air leads to anomalously large particles due to the high vapor pressure of PtO₂. A physical mixture of the Pt catalyst with Pd, Rh or ceria allows the mobile atoms to be trapped, creating self-healing behavior.
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EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

Faraday Discuss., 2026, Accepted Manuscript
DOI: 10.1039/D6FD00062B, Paper

Katharina Boguslawski, Pawel Tecmer
We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with...
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