RSC – Faraday Discuss. latest articles- NMR spectroscopic investigation of LiNO₃-induced SEI modification in Li–S batteries: A concentration-dependent study Tháng 5 17, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 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. GreyThe growing demand for sustainable energy has intensified efforts to develop safer, high-performance batteries. Lithium metal offers […]Jana Beatrice Fritzke
- A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations Tháng 5 14, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00061D, PaperLuan Gabriel Fonseca dos Santos, Julio Cesar Chagas, Mikołaj Martyka, Pavlo O. Dral, Mario Barbatti, Francisco B.C. Machado, Richard Messerly, Hans LischkaAccurate 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 […]Luan Gabriel Fonseca dos Santos
- Time-resolved extreme ultraviolet photoelectron spectroscopy of 4-bromophenotate anions in a liquid jet Tháng 5 13, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00059B, PaperDo Hyung Kang, Jaydeep Basu, Neal Haldar, Daniel M NeumarkThe 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...The content of this RSS Feed (c) The Royal Society of […]Do Hyung Kang
- Role of Tin Seed Layers in SEI Evolution and Lithium Electrodeposition Tháng 5 13, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00048G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Evelyn Wiśniewska, Xiaorui Shi, Rone Newitt, Ved Sanyal, Krishnaveni Palanisamy, Svetlana MenkinMetal batteries employing lithium or sodium anodes offer exceptional energy density but are limited by interfacial instability and uneven metal deposition, particularly in […]Evelyn Wiśniewska
- EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States. Tháng 5 11, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00062B, PaperKatharina Boguslawski, Pawel TecmerWe 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...The content of this RSS Feed (c) The Royal Society of ChemistryKatharina Boguslawski
- Developing the science of self-healing catalysts Tháng 5 11, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00154D, PaperAbhaya K. Datye, Hien Pham, Andrew DeLaRiva, Brandon Burnside, Yipeng Sun, Andeas Sundermann, Yong WangAging 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 […]Abhaya K. Datye
- Multireference perturbation theory (MRPT) geometry optimisations with scalar-relativistic effects: Effective core potential (ECP) and spin-free X2C Hamiltonian Tháng 5 10, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00057F, PaperJae Woo ParkIn quantum chemistry calculations, molecular systems containing heavy elements require additional considerations compared with molecules comprising only light elements. In particular, accurate descriptions of both relativistic effects and static correlation...The content of this RSS Feed (c) The Royal Society of ChemistryJae Woo Park
- Interfacial engineering for redirecting CO2 electroreduction selectivity on boron-doped diamond: from formic acid to carbon monoxide Tháng 5 8, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00071A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Takashi Yamamoto, Taiga Ozawa, Mai Tomisaki, Yasuaki EinagaThe electrochemical carbon dioxide reduction reaction (eCO2RR) on boron-doped diamond (BDD) electrodes predominantly yields formic acid (HCOOH) as the primary product. Redirecting the reaction pathway toward highly […]Takashi Yamamoto
- Spiers Memorial Lecture: Vibrations at interfaces Tháng 5 7, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D6FD00055J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ellen H. G. Backus, Tobias Dickbreder, Manuel Hofmann, Clara-Magdalena Saak, Moritz ZelenkaHighlighting the state-of-the-art for time-resolved and static vibrational techniques to study interfaces in different environments.To cite this article before page numbers are assigned, […]Ellen H. G. Backus
- Understanding Resonant Inelastic X-ray Scattering Experiments of Diazines via Quantum Dynamics Simulation Tháng 5 7, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00063K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Antonia Freibert, Sebastian Eckert, Vinícius Vaz da Cruz, Alexander Föhlisch, Nils HuseWe present a combined theoretical and experimental study of the three diazine isomers pyrazine, pyrimidine, and pyridazine by means of resonant inelastic X-ray […]Antonia Freibert
- Understanding the stability of the solid electrolyte interphase formed by vinylene carbonate and fluoroethylene carbonate in sodium-ion batteries Tháng 5 5, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00038J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jan Felix Schuster, Qihan Hu, Laura King, Alexandre Linas Lapidus, Charles Aram Hall, Leif Nyholm, Reza YounesiThe formation of a stable solid electrolyte interphase (SEI) in sodium-ion batteries is a challenge which is usually […]Jan Felix Schuster
- Surface orientation-dependent electro-oxidation of a polycrystalline gold electrode Tháng 4 30, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00129C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Auden Ti, Hanna Sjö, Andrea Grespi, Estephania Lira, Alfred Larsson, Ulrike Küst, Claire Berschauer, Johan Gustafson, Lindsay R. Merte, Jan Knudsen, Edvin LundgrenThe electro-oxidation of a polycrystalline gold electrode is investigated in situ using […]Auden Ti
- From entrance pairing and interfacial clustering to collective diffusion: structural origins of ion transport in angstrom-scale graphene slits Tháng 4 28, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00136F, PaperFan Feng, Dan Li, Jefferson Zhe LiuCation–anion pairing promotes co-ion entry into Å-scale charged graphene nanoslits. Large clusters diffuse faster than expected and have size-dependent charge asymmetry, preferring single-body cations and negative many-body clusters.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Fan Feng
- The effect of adsorbate induced surface strain on oxygen island formation on platinum surfaces Tháng 4 28, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00161G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Florian Nitz, Alexander Kandratsenka, Daniel J. Auerbach, Theofanis N. Kitsopoulos, Alec M. WodtkeAdsorption of a single oxygen atom on Pt(111) displaces the Pt surface atoms within 7 Å of the oxygen atom. These displacements […]Florian Nitz
- What can Raman spectroscopy really say about the adsorbed CO on roughened Cu electrodes in CO2 electroreduction conditions? Tháng 4 28, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00119F, PaperYu Wei, Anastassia N. AlexandrovaWe combine GCGA global optimization with GCDFT calculations to find optimal accessible CO coverages under CO2RR conditions, and investigate how surface roughness, facets, and CO adsorption sites influence the Raman spectra, and the intensity ratio of interest.To cite this article before page numbers are assigned, […]Yu Wei
- Competing reaction pathways in the decomposition of 2-propanol over V-doped Co3O4(111) model catalysts: a mechanistic study Tháng 4 28, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00173K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Patrick Hubert, Jan Smyczek, Carsten Schröder, Maximilian Galinski, Lina M. Marquardt, Justin Girschik, Bernd Hartke, Guntram Rauhut, Swetlana SchauermannCatalytic activity and selectivity of 2-propanol dissociation is investigated over pristine and vanadium-oxide loaded Co3O4(111), forming […]Patrick Hubert
- Correlating binding energies of adsorbed CO and H on model surfaces with CO/H2 selectivity from co-electrolysis of CO2 and H2O over copper–palladium bimetallic catalysts Tháng 4 28, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00122F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Marcus Yu, Hong Zhang, William J. Wei, Ping Liu, Jingguang G. ChenBinding energies of CO and H are determined using temperature programmed desorption of CO and H2 from Pd(111), PdH/Pd(111), and Cu/PdH/Pd(111) under ultra-high […]Marcus Yu
- Nanopores with dynamic pore opening diameter Tháng 4 27, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D6FD00004E, PaperSavannah Silva, Xavier Mleziva, Anthony Dougman Cho, Christopher Maffeo, Bernadeta Srijanto, Ivan V. Vlassiouk, Ethan Cao, Aleksei Aksimentiev, Zuzanna S. SiwySilicon nitride nanopores containing a DNA modified gold layer exhibit salt concentration and pore diameter dependent rectification and memristive properties.To cite this article before page numbers are assigned, use […]Savannah Silva
- Critical assessment of theoretical modelling of single-atom catalysts Tháng 4 27, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00112A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Halil Bilgin, Alessandro Bonardi, Matteo Spotti, Giovanni Di Liberto, Gianfranco PacchioniAccurate prediction of single-atom catalyst activity in the hydrogen evolution reaction via DFT demands methods that go beyond the traditional computational hydrogen electrode framework.To […]Halil Bilgin
- Flexoelectric effect in flexible 2D nanofluidic channels Tháng 4 26, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00134J, PaperLuyao Jia, Yangshi Shao, Jiabei Luo, Yuyan Su, Yujia Zhang, Xiong PuWe report a flexo-ionic effect in which bending or flexing GO membranes generates ionic potentials, arising from strain gradient-induced dynamic ionic streaming potentials in humid 2D nanofluidic channels.To cite this article before page numbers are assigned, use the […]Luyao Jia
- NMR spectroscopic investigation of LiNO₃-induced SEI modification in Li–S batteries: A concentration-dependent study Tháng 5 17, 2026
