Publications 2023

Newspaperarticles of the IET-3 of 2023

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Polymer Electrolyte Membrane Water Electrolyzer Oxygen Bubble Evolution Optical Video Recording For Deep Learning-Enhanced Characterization of Bubble Dynamics in Proton Exchange Membrane Water Electrolyzer by André Colliard-Granero, Keusra A. Gompou, Christian Rodenbücher, Kourosh Malek, Michael H. Eikerling, and Mohammad J. Eslamibidgoli
Polymer Electrolyte Membrane Water Electrolyzer Oxygen Bubble Evolution Optical Video Recording For Deep Learning-Enhanced Characterization of Bubble Dynamics in Proton Exchange Membrane Water Electrolyzer, Meeting location, [10.5281/ZENODO.10184579]   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Unraveling Local Electrocatalytic Conditions with Theory and Computation
Electrocatalysis for Membrane Fuel Cells / Alonso‐Vante, Nicolas (Editor) ; : Wiley, 2023, ; ISBN: 9783527348374 ; doi:10.1002/9783527830572 Weinheim : Wiley 349-374 () [10.1002/9783527830572.ch11]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Effective Diffusivity From Analytical Solution for Banks of Cylinders
Journal of electrochemical energy conversion and storage 20(2), 024501 () [10.1115/1.4055044]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Model-assisted analysis and prediction of activity degradation in PEM-fuel cell cathodes
Journal of power sources 562, 232771 () [10.1016/j.jpowsour.2023.232771]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Oxygen desorption – Critical step for the oxygen evolution reaction
Current opinion in electrochemistry 42, 101382 - () [10.1016/j.coelec.2023.101382] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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*OO··OO* Association Mechanism of the Oxygen Evolution Reaction: How to Combine OER Activity with Catalyst Stability
74th Annual Meeting of the International Society of Electrochemistry (ISE), LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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First-principles theory of electrochemical capacitance
Electrochimica Acta Seminar Series, Online: Cassyni Research SeminarsOnline: Cassyni Research Seminars, Germany, [10.52843/cassyni.pdmlxw] BibTeX | EndNote: XML, Text | RIS

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CFD modeling of a PEM water electrolyzer: relationship between flow regime number and performance
19th Symposium on Fuel Cell and Battery Modeling and Experimental Validation, ModVal, DuisburgDuisburg, Germany, 21 Mar 2023 - 23 Mar 20232023-03-212023-03-23 [10.34734/FZJ-2024-01571] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Stay Hydrated! Impact of Solvation Phenomena on the CO 2 Reduction Reaction at Pb(100) and Ag(100) surfaces
ChemSusChem 16(21), e202300885 () [10.1002/cssc.202300885] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Ontology Development for Efficient Data Management of Energy Materials
34th Topical Meeting of the International Society of Electrochemistry, ArgentinaArgentina, Argentina, 19 Mar 2023 - 22 Mar 20232023-03-192023-03-22 BibTeX | EndNote: XML, Text | RIS

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Autonomous Image Analysis to Acceleratethe Discovery and Integration of Energy Materials
Helmholtz Imaging Conference 2023, HamburgHamburg, Germany, 14 Jun 2023 - 16 Jun 20232023-06-142023-06-16 BibTeX | EndNote: XML, Text | RIS

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UTILE-Gen: Automated Image Analysis in Nanoscience Using Synthetic Dataset Generator and Deep Learning
ACS nanoscience Au 3, 398–407 () [10.1021/acsnanoscienceau.3c00020] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Investigation of localized hydrogen starvation in PEMFC with dynamic electrochemical impedance spectroscopy
74th Annual Meeting of the International Society of Electrochemistry, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 [10.34734/FZJ-2024-01572] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Molecular Dynamics Simulations of the Structure and Dynamics at Catalyst-ionomer Interfaces
European Materials Research Society Spring meeting 2023, EMRS Spring meeting, RWTH AachenStrasbourg, RWTH Aachen, France, 29 May 2023 - 2 Jun 20232023-05-292023-06-02 [10.34734/FZJ-2024-00866] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structure and dynamics at catalyst-ionomerinterfaces studied by moleculardynamics
19th Symposium on Fuel Cell and Battery Modeling and Experimental Validation, ModVal 2023, RWTH AachenDuisburg, RWTH Aachen, Germany, 21 Mar 2023 - 23 Mar 20232023-03-212023-03-23 [10.34734/FZJ-2024-00913] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structure and dynamics at catalyst-ionomerinterfaces studied with molecular dynamics
74th Annual Meeting of the International Society of Electrochemistry, 74th Annual ISE Meeting, RWTH AachenLyon, RWTH Aachen, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 [10.34734/FZJ-2024-00916] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Computing formation enthalpies through an explainable machine learning method: the case of Lanthanide Orthophosphates solid solutions
arXiv () [10.48550/ARXIV.2303.03748] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Quantifying the potential-dependent surface proton concentration with EC fluorescence microscopy
74th Annual Meeting of the International Society of Electrochemistry (ISE), LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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Disentangling pH Effects on Electrocatalytic Reactions
244th ECS Meeting, GothenburgGothenburg, Sweden, 8 Oct 2023 - 12 Oct 20232023-10-082023-10-12 BibTeX | EndNote: XML, Text | RIS

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Parametrization and Validation of a 2D, Transient, Two- Phase MEA Model with EIS Capability
244th ECS Meeting, GothenburgGothenburg, Sweden, 8 Oct 2023 - 12 Oct 20232023-10-082023-10-12 [10.34734/FZJ-2024-00945] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Parameterization and Validation of a 2-Dimensional, Transient, Two-Phase MEA Model Capable of Simulating Electrochemical Impedance Spectra
The Electrochemical Society, San FranciscoSan Francisco, USA, 26 May 2024 - 30 May 20242024-05-262024-05-30 () [10.1149/MA2023-02371710mtgabs]   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Hybrid quantum-classical treatment of lithium ion transfer reactions at graphite-electrolyte interfaces
Journal of power sources 564, 232880 - () [10.1016/j.jpowsour.2023.232880]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Hybrid quantum-classical model of mechano-electrochemical effects on graphite-electrolyte interfaces in metal-ion batteries
Extreme mechanics letters 59, 101971 - () [10.1016/j.eml.2023.101971] BibTeX | EndNote: XML, Text | RIS

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Entropy‐Mediated Stable Structural Evolution of Prussian White Cathodes for Long‐Life Na‐Ion Batteries
Angewandte Chemie XX, e202315371 () [10.1002/anie.202315371] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Low-spin state of Fe in Fe-doped NiOOH electrocatalysts
Nature Communications 14(1), 3498 () [10.1038/s41467-023-38978-5] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Probing the Surface Acidity of Platinum in Alkaline Media under HOR Conditions via Impedance Measurements
74th Annual Meeting of the International Society of Electrochemistry (ISE), LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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Numerical Two-Phase Simulations of Alkaline Water Electrolyzers
Pennington, NJ : [Verlag nicht ermittelbar], ECS transactions 112, 419 - 431 () [10.1149/11204.0419ecst] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Numerical Two-Phase Simulations of Alkaline Water Electrolyzers
244th ECS Meeting, GothenburgGothenburg, Sweden, 8 Oct 2023 - 12 Oct 20232023-10-082023-10-12 () [10.1149/MA2023-02412016mtgabs] BibTeX | EndNote: XML, Text | RIS

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Zooming into the Inner Helmholtz Plane of Pt(111)-Aqueous Solution Interfaces: Chemisorbed Water and Partially-Charged Ions
JACS Au 3(2), 550-564 () [10.1021/jacsau.2c00650] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Density-Potential Functional Theory of Electrochemical Double Layers: Calibration on the Ag(111)-KPF 6 System and Parametric Analysis
Journal of chemical theory and computation 19(3), 1003–1013 () [10.1021/acs.jctc.2c00799] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Correlated surface-charging behaviors of two electrodes in an electrochemical cell
Proceedings of the National Academy of Sciences of the United States of America 120(34), e2307307120 () [10.1073/pnas.2307307120]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Comparing Ab Initio Molecular Dynamics and a Semiclassical Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface
The journal of physical chemistry letters 14(9), 2354 - 2363 () [10.1021/acs.jpclett.2c03892]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Surface Charge Effect on Hydrogen Peroxide Reactions at Platinum
74th Annual ISE Meeting, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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Origin of Solvent Effects on Potential of Zero Charge of Au(111)
74th Annual ISE Meeting, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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Physical models of performance
PEM Fuel Cells / Jankovic, Jasna (Editor) ; : De Gruyter, 2023, ; ISBN: ; doi:10.1515/9783110622720 Berlin, Boston : De Gruyter 231-276 () [10.1515/9783110622720-007]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Frequency response diagnostics of electrochemical energy devices
Current opinion in electrochemistry 42, 101378 () [10.1016/j.coelec.2023.101378] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Bridging Microstructure Degradation and Macroscopic Performance Modeling in Polymer Electrolyte Fuel Cell Catalyst Layers
World Fuel Cell Conference 2023, WFCC 2023, LondonLondon, UK, 11 Dec 2023 - 13 Dec 20232023-12-112023-12-13 [10.34734/FZJ-2024-01573] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The Symbiotic Relationship Between Ionomer and Water in Catalysts of PEM Fuel Cells
International Energy Agency Advanced Fuel Cells Technology Collaboration Programme Taks 37 Meeting, IEA AFC TCP Taks 37, DuisburgDuisburg, Germany, 21 Mar 2023 - 21 Mar 20232023-03-212023-03-21 [10.34734/FZJ-2024-01575] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Fundamentals of energy storage from first principles simulations: Challenges and opportunities
Frontiers in energy research 10, 1096190 () [10.3389/fenrg.2022.1096190] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modeling of Energy Materials: Lessons learned from Geoscience
Seminar at Geology Department, Bern University, BernBern, Switzerland, 8 May 2023 - 8 May 20232023-05-082023-05-08 BibTeX | EndNote: XML, Text | RIS

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WHAT ACTIVATES NICKEL-BASED OXIDES FOR THE OXYGENEVOLUTION REACTION?
Workshop MTET Subtopic 3.1: Electrochemistry for Hydrogen, JülichJülich, Germany, 21 Jun 2023 - 21 Jun 20232023-06-212023-06-21 BibTeX | EndNote: XML, Text | RIS

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Mineral Physik
Lecture at Köln Universität (Köln, Germany), 7 Apr 2023 - 14 Jul 20232023-04-072023-07-14 BibTeX | EndNote: XML, Text | RIS

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HPC for energy materials research
School & workshop on Quantum Computing for Energy Materials, JülichJülich, Germany, 25 Sep 2023 - 29 Sep 20232023-09-252023-09-29 BibTeX | EndNote: XML, Text | RIS

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Interdisciplinary Approach to Characterization of Electrochemical Materials
E-MRS Fall Meeting, WarsawWarsaw, Poland, 18 Sep 2023 - 22 Sep 20232023-09-182023-09-22 BibTeX | EndNote: XML, Text | RIS

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Advanced Computing For Materials, Energy And Beyond Vision Of Computational Workflow In The Next Two Decades
Seminar, USAUSA, 5 Oct 20232023-10-05 BibTeX | EndNote: XML, Text | RIS

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MD/DFT Of Mineral Water Interfaces From Geoscience, Electrochemistry And Nuclear Waste Management Perspective
KRIMI Winter School 2023, BerlinBerlin, Germany, 10 Oct 2023 - 13 Oct 20232023-10-102023-10-13 BibTeX | EndNote: XML, Text | RIS

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Werkstoffe und Materialien für die Energiewende
Lecture at Köln Universität (Köln, Germany), 10 Nov 2023 - 26 Jan 20242023-11-102024-01-26 BibTeX | EndNote: XML, Text | RIS

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Flow velocity oscillations in a PEM fuel cell cathode channel induced by harmonicpressure perturbations
Journal of power sources 558, 232544 - () [10.1016/j.jpowsour.2022.232544] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Laminar Flow in a PEM Fuel Cell Cathode Channel
Journal of the Electrochemical Society 170(2), 024510 - () [10.1149/1945-7111/acba47] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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A Fast Recurrent Model for High-current PEM Fuel Cell Impedance
Journal of the Electrochemical Society 170(4), 044506 - () [10.1149/1945-7111/accbee] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Performance and Impedance of a Partially Flooded Cathode Catalyst Layer in a Low-Platinum Polymer Electrolyte Membrane Fuel Cell
Journal of the Electrochemical Society 170(9), 093501 - () [10.1149/1945-7111/acf39f] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Erratum: Laminar Flow in a PEM Fuel Cell Cathode Channel [ J. Electrochem. Soc. , 170, 024510 (2023)]
Journal of the Electrochemical Society 170(9), 099003 - () [10.1149/1945-7111/acfbbd] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Рекуррентная формула для вычисления импеданса катодного каталитического слоя в топливном элементе с полимерным электролитом
() [10.26089/NumMet.v24r209] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Progress in Research and Development of Solid Oxide Cells, Stacks and Systems at Forschungszentrum Jülich
Pennington, NJ :, ECS transactions 111, 1667 - 1676 () [10.1149/11106.1667ecst] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Progress in research and development of SOC cells, stacks and systems at Forschungszentrum Jülich
18th International Symposium on Solid Oxide Fuel Cells, SOFC-XVIII, BostonBoston, USA, 28 May 2023 - 2 Jun 20232023-05-282023-06-02 BibTeX | EndNote: XML, Text | RIS

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Progress in Research and Development of Solid Oxide Cells, Stacks and Systems at Forschungszentrum Jülich
243rd ECS Meeting, BostonBoston, USA, 28 May 2023 - 2 Jun 20232023-05-282023-06-02 () [10.1149/MA2023-0154257mtgabs] BibTeX | EndNote: XML, Text | RIS

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Impedance Response of Electrochemical Interfaces: Part IV─Low-Frequency Inductive Loop for a Single-Electron Reaction
The journal of physical chemistry / C 127(33), 16367 - 16373 () [10.1021/acs.jpcc.3c02830] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Modelling Electric Double Layer of Nanoscale Lithium Dendrite using Hybrid Density-Potential Functional Theory
74th Annual ISE Meeting, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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Electric Double Layer Effects in Electrocatalysis: Insights from Ab Initio Simulation and Hierarchical Continuum Modeling
JACS Au 3(10), 2640 - 2659 () [10.1021/jacsau.3c00410] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Test procedure for the prediction of water transport in polymer electrolyte fuel cells
Journal of power sources 556, 232504 - () [10.1016/j.jpowsour.2022.232504] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pressure induced reduction in SrUO4 – A topotactic pathway to accessing extreme incompressibility
Acta materialia 243, 118508 - () [10.1016/j.actamat.2022.118508] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure and conductivity of ionomer in PEM fuel cell catalyst layers: a model-based analysis
Scientific reports 13(1), 14127 () [10.1038/s41598-023-40637-0] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Structure-based modeling of PEFC catalyst layers: enabling optimized materials design
European Fuel Cell Forum 2023, EFCF, LucerneLucerne, Switzerland, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07 BibTeX | EndNote: XML, Text | RIS

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Atomistic Simulation of Protic Ionic Liquids as a future electrolyte for mid-temperature fuel cells
Helmholtz Energy Conference, KoblenzKoblenz, Germany, 12 Jun 2023 - 13 Jun 20232023-06-122023-06-13 BibTeX | EndNote: XML, Text | RIS

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Atomistic Simulation of ionic liquids as novel fuel cell electrolytes
EFCF Conference, LuzernLuzern, Switzerland, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07 BibTeX | EndNote: XML, Text | RIS

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Atomistic Simulation of Protic Ionic Liquids as a Future Electrolyte for Mid-temperature Fuel Cells
European Electrolyser & Fuel Cell Forum, LucerneLucerne, Switzerland, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07 BibTeX | EndNote: XML, Text | RIS

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Understanding the Role of Electronic Interactions in Oxide-Supported Iridium Oxide catalysts for the Oxygen Evolution Reaction
244th Meeting of the Electrochemical Society (ECS), GothenburgGothenburg, Sweden, 8 Oct 2023 - 12 Oct 20232023-10-082023-10-12 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article  ;
Oxygen transport in the low–Pt catalyst layer of a PEM fuel cell: Impedance spectroscopy study
Materials Research Express 10(1), 015501 - () [10.1088/2053-1591/acaef3] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A quasi three–dimensional model for PEM fuel cell impedance: The effect of local oxygen depletion under the flow field rib
Materials Research Express 10(11), 115504 - () [10.1088/2053-1591/ad09a6] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Conference Presentation (Other)  ;  ;  ;  ;  ;  ;  ;  ;
High-temperature polymer electrolyte fuel cells based on protic ionic liquids
European Electrolyser & Fuel Cell Forum, LucerneLucerne, Germany, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07 BibTeX | EndNote: XML, Text | RIS

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Kinetics of 226Ra incorporation into (Ba,Ra,Sr)SO4 solid solutions
18th International Conference on Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Migration 2023, NantesNantes, France, 24 Sep 2023 - 29 Sep 20232023-09-242023-09-29 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dataset  ;  ;  ;  ;  ;
Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)
Jülich DATA () [10.26165/JUELICH-DATA/7H8VDF] BibTeX | EndNote: XML, Text | RIS

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Kinetics of 226Ra incorporation into (Ba,Ra)SO4 solid solutions
Goldschmidt 2023 Conference, LyonLyon, France, 9 Jul 2023 - 14 Jul 20232023-07-092023-07-14 BibTeX | EndNote: XML, Text | RIS

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A Comparative Study of Frequency Response Analysis Methods for PEM Fuel Cell Diagnostics
The 12th International Symposium on Electrochemical Impedance Spectroscopy (EIS2023), BeijingBeijing, Peoples R China, 2 Jul 2023 - 7 Jul 20232023-07-022023-07-07 null () BibTeX | EndNote: XML, Text | RIS

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The effect of liquid saturation transients on PEM fuel cell electrochemical impedance
the 2023 World Fuel Cell Conference, LondonLondon, UK, 11 Dec 2023 - 13 Dec 20232023-12-112023-12-13 null () BibTeX | EndNote: XML, Text | RIS

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Origin of Solvent Dependency of the Potential of Zero Charge
JACS Au 3(12), 3381 - 3390 () [10.1021/jacsau.3c00552] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Towards accurate computation of charged electrochemical interfaces at realistic reaction conditions
EMRS Spring Meeting, StrasbourgStrasbourg, France, 29 May 2023 - 2 Jun 20232023-05-292023-06-02 BibTeX | EndNote: XML, Text | RIS

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Understanding electrocatalytic behavior of Fe:NiOOH catalysts for the oxygen evolution reaction
Workshop Materials and Technologies for the Energy Transition, Subtopic 3.2, JülichJülich, Germany, 20 Jun 2023 - 21 Jun 20232023-06-202023-06-21 BibTeX | EndNote: XML, Text | RIS

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Refined DFT+ U method for computation of layered oxide cathode materials
Electrochimica acta 443, 141912 - () [10.1016/j.electacta.2023.141912]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Refined DFT+U Method for Computation of Layered Oxide Cathode Materials
243rd ECS Meeting, BostonBoston, USA, 28 May 2023 - 2 Jun 20232023-05-282023-06-02 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Talk (non-conference) (Other)
Introduction to Molecular Orbital Theory
IEK-13 Institute Seminar, GermanyGermany, 27 Mar 20232023-03-27 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Talk (non-conference) (Other)
Towards Realistic Descriptions of Disorder: The Synergy of Special Quasirandom Structure (SQS) and Cluster Expansion (CE)
Seminar, JülichJülich, Germany, 23 Oct 20232023-10-23 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Talk (non-conference) (Invited)
Accurate First-Principle Study of High-Entropy Materials for Lithium-Ion Batteries
Seminar in Chemical Engineering Department, Columbia University, New YorkNew York, USA, 6 Jun 20232023-06-06 BibTeX | EndNote: XML, Text | RIS

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Advancements in Atomistic Simulations of High-Entropy Materials for Lithium-ion Batteries
E-MRS Fall Meeting, WarsawWarsaw, Poland, 18 Sep 2023 - 22 Sep 20232023-09-182023-09-22 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Abstract  ;
(Best Student Presentation) Accurate First-Principle Study of High-Entropy Materials for Lithium-Ion Batteries
245th ECS Meeting, San FranciscoSan Francisco, USA, 26 May 2024 - 30 May 20242024-05-262024-05-30 () [10.1149/MA2023-014851mtgabs]   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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First-principles study of the radiolytic degradation of diglycolamides
Radiochimica acta 111(10), 741–750 () [10.1515/ract-2023-0176]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Unified kinetic description of bulk and interfacial electrochemical processes from the perspective of ion-vacancy coupled transfer
Current opinion in electrochemistry 41, 101358 - () [10.1016/j.coelec.2023.101358]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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The decisive role of electrostatic interactions in transport mode and phase segregation of lithium ions in LiFePO 4
Chemical science 14(45), 13042 - 13049 () [10.1039/D3SC04297A] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Open-source Computational Model for Polymer Electrolyte Fuel Cells
OpenFOAM® journal 3, 26 - 48 () [10.51560/ofj.v3.50] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Numerical Reconstruction of Proton Exchange Membrane Fuel Cell Gas Diffusion Layers
The Electrochemical Society, San FranciscoSan Francisco, USA, 26 May 2024 - 30 May 20242024-05-262024-05-30 () [10.1149/MA2023-02371718mtgabs] BibTeX | EndNote: XML, Text | RIS

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Numerical Reconstruction of Proton Exchange Membrane Fuel Cell Gas Diffusion Layers
ECS transactions 112(4), 49 - 61 () [10.1149/11204.0049ecst] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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2023 roadmap on molecular modelling of electrochemical energy materials
JPhys energy 5(4), 041501 () [10.1088/2515-7655/acfe9b] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Measurement and interpretation of the double layer capacitance of Pt(111)/aqueous solution interfaces
Current opinion in electrochemistry 42, 101419 - () [10.1016/j.coelec.2023.101419] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Modeling water phenomena in the cathode side of polymer electrolyte fuel cells
Electrochimica acta 452, 142228 () [10.1016/j.electacta.2023.142228] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Droplet Evolution from a Single Hydrophobic Pore in the Diffusion Media of Polymer Electrolyte Fuel Cells: A Conceptual Analysis
Journal of the Electrochemical Society 170(5), 054501 - () [10.1149/1945-7111/accfc2] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Conference Presentation (Other)  ;  ;  ;
Modelling Water Phenomenon in the Cathode Side of Polymer Electrolyte Fuel Cells
Electrolyzer, Fuel Cell Forum 2023, EFCF 2023, LuzernLuzern, Switzerland, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Entanglement of Electronic Interactions and Double-Layer Charging for Supported Electrocatalyst Nanoparticles Revealed by Density-Potential Functional Theory
Annual meeting of international society of electrochemistry, ISE, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 [10.34734/FZJ-2024-00737] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Criterion for Finding the Optimal Electrocatalyst at any Overpotential
Annual meeting of international society of electrochemistry, ISE, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 [10.34734/FZJ-2024-00738] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Tango in Catalysis Spontaneous Electrification between Metal Particle and Support
HITEC Symposium 2023, GermanyGermany, 17 Aug 2023 - 17 Aug 20232023-08-172023-08-17 BibTeX | EndNote: XML, Text | RIS

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Dynamic Response of Ion Transport in Nanoconfined Electrolytes
Nano letters 23(23), 10703–10709 () [10.1021/acs.nanolett.3c02560] OpenAccess  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Dynamic and impedance of nonlinear ion transport under nano confinement
ModVal Conference 2023, DuisburgDuisburg, Germany, 21 Mar 2023 - 23 Mar 20232023-03-212023-03-23 BibTeX | EndNote: XML, Text | RIS

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Dynamic and impedance of nonlinear ion transport under nano confinement
MTET 3.2 Workshop “Power-Based Fuels and Chemicals”, Forschungszentrum Jülich, Lecture Hall of the Central Library Forschungszentrum Jülich, Lecture Hall of the Central Library , Germany, 20 Jun 2023 - 21 Jun 20232023-06-202023-06-21 BibTeX | EndNote: XML, Text | RIS

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Assessment of Semilocal Kinetic Energy Functionals for Density-Potential Functional Theory of Electric Double Layer
74th Annual ISE Meeting, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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Dynamics and impedance of nonlinear ion transport under nanoconfinement
European Electrolyser & Fuel Cell Forum 2023, LucerneLucerne, Switzerland, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07 BibTeX | EndNote: XML, Text | RIS

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Physical Modelling of Impedance Response of Nanoscale Solid Electrolytes
74th Annual ISE Meeting, LyonLyon, France, 3 Sep 2023 - 8 Sep 20232023-09-032023-09-08 BibTeX | EndNote: XML, Text | RIS

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pH Effects in a Model Electrocatalytic Reaction Disentangled
JACS Au 3(4), 1052–1064 () [10.1021/jacsau.2c00662] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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pH effects in a model electrocatalytic reaction disentangled
EFCF2023, LucerneLucerne, Switzerland, 4 Jul 2023 - 7 Jul 20232023-07-042023-07-07 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Conference Presentation (Other)  ;  ;
pH effects in a model electrocatalytic reaction disentangled
74th Annual Meeting of the International Society of Electrochemistry, LyonLyon, France, 3 Sep 2023 - 9 Sep 20232023-09-032023-09-09 BibTeX | EndNote: XML, Text | RIS

Last Modified: 13.11.2024