Institute of Energy Technologies (IET)

Theorie und computergestützte Modellierung von Materialien in der Energietechnik (IET-3)

Publikationen 2024

Zeitschriftenartikel des IET-3 von 2024

Poster (After Call) Abdollahi, F.FZJ* ; Malek, K.FZJ* ; Kadyk, T.FZJ* ; Eikerling, M. (Corresponding author)FZJ*
Autonomous Data Analytics for Enhanced Performance and Lifetime Prediction in PEM Fuel Cells and Water Electrolyzers
2024Helmholtz AI Conference 2024, DusseldorfDusseldorf, Germany, 12 Jun 2024 - 14 Jun 20242024-06-122024-06-14 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Abdollahi, F.FZJ* ; Malek, K.FZJ* ; Kadyk, T.FZJ* ; Eikerling, M. (Corresponding author)FZJ*
Enhanced Performance and Lifetime Prediction in PEM-based Hydrogen Technologies
2024Helmholtz Energy Young Scientist Networking Days, FrankfortFrankfort, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Beale, S. (Corresponding author)FZJ* ; Hess, S.FZJ* ; Zhang, S.FZJ*
Computational Modelling of Fuel Cells andElectrolyzers: An Overview
2024International Workshop on Sustainable Energy, Power and Propulsion, ISEPP, NoidaNoida, India, 19 Jan 2024 - 21 Jan 20242024-01-192024-01-21 [10.34734/FZJ-2024-01723] OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Beale, S. B. (Corresponding author)FZJ* ; Malin, M. R. ; Marschall, H.
REMARKS ON THE PHYSICAL BASIS FOR THE CONSTRUCTION OF DIFFUSION FLUX TERMS IN FINITE-VOLUME EQUATIONS
Computational thermal sciences 16(3), 71 - 87 (2024) [10.1615/ComputThermalScien.2024049108]2024 Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Beale, S. B. (Corresponding author)FZJ* ; Zhang, S.FZJ* ; Kulikovsky, A.FZJ*
Analytical Considerations for Hydraulic Resistance Models of Electrochemical Cells
2024245th ECS Meeting, San FranciscoSan Francisco, USA, 26 May 2024 - 30 May 20242024-05-262024-05-30 (2024) [10.1149/MA2024-02463210mtgabs]2024 BibTeX | EndNote: XML, Text | RIS

Journal Article Binninger, T. (Corresponding author)FZJ* ; Moss, G. C. ; Rajan, Z. S. H. S. ; Mohamed, R. ; Eikerling, M. H.FZJ*
How to Break the Activity‐Stability Conundrum in Oxygen Evolution Electrocatalysis: Mechanistic Insights
ChemCatChem 16(17), e202400567 (2024) [10.1002/cctc.202400567]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Binninger, T. (Corresponding author)FZJ* ; Ting, Y.-Y.FZJ* ; Kowalski, P. M.FZJ* ; Eikerling, M. H.FZJ*
Optimization of ionic configurations in battery materials by quantum annealing
Physical review / B 110(18), L180202 (2024) [10.1103/PhysRevB.110.L180202]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Binninger, T. (Corresponding author)FZJ* ; Moss, G. C. ; Mohamed, R. ; Eikerling, M. H.FZJ*
Combining Activity and Durability in Oxygen Evolution Electrocatalysis: The Case of Crystalline Iridium Oxide
2024Electrocatalysis Symposium 2024, NürnbergNürnberg, Germany, 22 May 2024 - 22 May 20242024-05-222024-05-22 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Binninger, T. (Corresponding author)FZJ* ; Heinritz, A. ; Herranz, J. ; Rodriguez, P. ; Schmidt, T. J.
Hydrogen Oxidation and Evolution Reaction on Platinum in Alkaline Electrolyte: Effect of H2 Concentration and Electrolyte pH
202437th Topical Meeting of the International Society of Electrochemistry, StresaStresa, Italy, 9 Jun 2024 - 12 Jun 20242024-06-092024-06-12 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Binninger, T. (Corresponding author)FZJ*
Quantum Optimization Methods for Battery Materials Research
2024Symposium on Enhancing Electrochemistry with Quantum Computers, SEEQ, UlmUlm, Germany, 21 Oct 2024 - 22 Oct 20242024-10-212024-10-22 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Bruch, N. (Corresponding author)FZJ* ; Eikerling, M. (Corresponding author)FZJ* ; Huang, J. (Corresponding author)FZJ*
Density-potential functional theory of metal-solution interfaces
2024Encyclopedia of Solid-Liquid Interfaces / Bruch, Nils ; : Elsevier, 2024, ; ISBN: 9780323856706 ; doi:10.1016/B978-0-323-85669-0.00138-0 Amsterdam : Elsevier 1-24 (2024) [10.1016/B978-0-323-85669-0.00138-0]2024 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Bruch, N.FZJ* ; Binninger, T.FZJ* ; Huang, J.FZJ* ; Eikerling, M. (Corresponding author)FZJ*
Incorporating Electrolyte Correlation Effects into Variational Models of Electrochemical Interfaces
The journal of physical chemistry letters 15(7), 2015 - 2022 (2024) [10.1021/acs.jpclett.3c03295]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Bruch, N. (Corresponding author)FZJ* ; Binninger, T.FZJ* ; Huang, J.FZJ* ; Eikerling, M.FZJ*
Correlation functional for electrolytes in local-density approximation
202475th ISE Annual Meeting, MontrealMontreal, Canada, 18 Aug 2024 - 23 Aug 20242024-08-182024-08-23 BibTeX | EndNote: XML, Text | RIS

Journal Article Chen, B. ; Liu, T. ; Zhang, J. ; Zhao, S. ; Yue, R. ; Wang, S. ; Wang, L. ; Chen, Z. ; Feng, Y. ; Huang, J. ; Yin, Y. (Corresponding author)FZJ* ; Guiver, M. D.
Interface‐Engineered NiFe/Ni‐S Nanoparticles for Reliable Alkaline Oxygen Production at Industrial Current: A Sulfur Source Confinement Strategy
Small 20(24), 2310737 (2024) [10.1002/smll.202310737]2024 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Chen, Y.FZJ* ; Rodenbücher, C.FZJ* ; Morice, A. ; Tipp, F.FZJ* ; Kowalski, P. M.FZJ* ; Korte, C. (Corresponding author)FZJ*RWTH*
Understanding the Mid-Infrared Spectra of Protic Ionic Liquids by Density Functional Theory
The journal of physical chemistry / B 128(47), 11723–11729 (2024) [10.1021/acs.jpcb.4c05084]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Cheong, O.FZJ* ; Pasel, J.FZJ* ; Häusler, J.FZJ*RWTH* ; Peters, R.FZJ* ; Eikerling, M. H.FZJ* ; Kowalski, P. (Corresponding author)FZJ*
Rationalizing the mechanism of ethanol dehydrogenation on Pt/C
Surface science 739, 122396 - (2024) [10.1016/j.susc.2023.122396]2024 BibTeX | EndNote: XML, Text | RIS

Journal Article Cheong, O. ; Tipp, F. P.FZJ* ; Eikerling, M. H.FZJ* ; Kowalski, P. M. (Corresponding author)FZJ*
Entropy Effects on Reactive Processes at Metal-Solvent Interfaces
The journal of physical chemistry / C 128(19), 7892 - 7902 (2024) [10.1021/acs.jpcc.3c06816]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Book/Dissertation / PhD Thesis Cheong, O. (Corresponding author)FZJ*
Computational Investigation of Solvation Phenomena at Metal-Electrolyte Interfaces
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich Reihe Energie & Umwelt / Energy & Environment 631, xvii, 142 (2024) [10.34734/FZJ-2024-04538]2024 = Dissertation, RWTH Aachen University, 2024 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Colliard, A. (Corresponding author)FZJ* ; Malek, K.FZJ* ; Eikerling, M.FZJ* ; Eslamibidgoli, M. J.FZJ*
UTILE: A Deep Learning-Driven Imaging Journey Across Dimensions
2024Helmholtz Imaging Conference 2024, HeidelbergHeidelberg, Germany, 14 May 2024 - 15 May 20242024-05-142024-05-15 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Colliard, A. (Corresponding author)FZJ* ; Malek, K.FZJ* ; Eikerling, M.FZJ* ; Eslamibidgoli, M. J.FZJ*
Deep Learning-driven Autonomous Imaging Characterization of Polymer Electrolyte Membrane Fuel Cell Technologies
2024Pacific Rim international meeting 2024, PRiME 2024, HonoluluHonolulu, USA, 6 Oct 2024 - 11 Oct 20242024-10-062024-10-11 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Colliard, A. (Corresponding author)FZJ* ; Malek, K.FZJ* ; Eikerling, M.FZJ* ; Eslamibidgoli, M. J.FZJ*
Enhanced 3D Bubble Characterization in Vanadium Redox Flow Batteries Using Synchrotron X-ray Imaging and Deep Learning
2024Helmholtz AI Conference 2024, HAICON 2024, DüsseldorfDüsseldorf, Germany, 12 Jun 2024 - 14 Jun 20242024-06-122024-06-14 BibTeX | EndNote: XML, Text | RIS

Journal Article Colliard-Granero, A.FZJ* ; Gompou, K. A. ; Rodenbücher, C.FZJ* ; Malek, K.FZJ* ; Eikerling, M. H.FZJ* ; Eslamibidgoli, M. J. (Corresponding author)FZJ*
Deep learning-enhanced characterization of bubble dynamics in proton exchange membrane water electrolyzers
Physical chemistry, chemical physics 26(20), 14529 - 14537 (2024) [10.1039/D3CP05869G]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article He, Y. ; Dreyer, S. L. ; Ting, Y.-Y.FZJ* ; Ma, Y. ; Hu, Y.FZJ* ; Goonetilleke, D. ; Tang, Y. ; Diemant, T. ; Zhou, B. ; Kowalski, P. M.FZJ* ; Fichtner, M. ; Hahn, H. ; Aghassi-Hagmann, J. ; Brezesinski, T. ; Breitung, B. ; Ma, Y.
Entropy‐Mediated Stable Structural Evolution of Prussian White Cathodes for Long‐Life Na‐Ion Batteries
Angewandte Chemie 136(7), e202315371 (2024) [10.1002/ange.202315371]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article He, Y. ; Dreyer, S. L. ; Ting, Y.-Y.FZJ* ; Ma, Y.FZJ* ; Hu, Y. ; Goonetilleke, D. ; Tang, Y. ; Diemant, T. ; Zhou, B. ; Kowalski, P. M.FZJ* ; Fichtner, M. ; Hahn, H. ; Aghassi-Hagmann, J. ; Brezesinski, T. ; Breitung, B. ; Ma, Y.
Cover Picture: Entropy‐Mediated Stable Structural Evolution of Prussian White Cathodes for Long‐Life Na‐Ion Batteries (Angew. Chem. Int. Ed. 7/2024)
Angewandte Chemie 63(7), e202400817 (2024) [10.1002/anie.202400817]2024 BibTeX | EndNote: XML, Text | RIS

Journal Article Heinritz, A. ; Binninger, T. (Corresponding author)FZJ* ; Herranz, J. (Corresponding author) ; Rodriguez, P. ; Schmidt, T. J.
Hydrogen Oxidation and Evolution Reaction on Platinum in Alkaline Electrolyte: Fixed Reference vs Overpotential and the Effect of H2 Concentration
Journal of the Electrochemical Society 171(11), 114511 - (2024) [10.1149/1945-7111/ad8eff]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Heitz, J.FZJ* ; Kadyk, T.FZJ* ; Eikerling, M.FZJ*
Unraveling the Influence of Ionomer on Catalyst Layer Degradation in Proton Exchange Membrane Fuel Cells: A Hierarchical Modeling Approach
2024ModVal 2024 - 20th Symposium on Modeling and Validation of Electrochemical Energy Technologies, BadenBaden, Switzerland, 13 Mar 2024 - 14 Mar 20242024-03-132024-03-14 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Heitz, J. (Corresponding author)FZJ* ; Kadyk, T.FZJ* ; Eikerling, M.FZJ*
Modeling the Impact of Ionomer on Performance and Degradation in Catalyst Layers of PEM Fuel Cells
202475th Annual Meeting of the International Society of Electrochemistry, MontrealMontreal, Canada, 18 Aug 2024 - 23 Aug 20242024-08-182024-08-23 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Heitz, J. (Corresponding author)FZJ* ; Kadyk, T.FZJ* ; Eikerling, M.FZJ*
Multi-Scale Modeling of Catalyst Degradation in PEM Fuel Cells: Understanding the Influence of Ionomer and Local Reaction Environment
2024Gordon Research Conference Fuel Cells, Smithfield, RISmithfield, RI, USA, 28 Jul 2024 - 2 Aug 20242024-07-282024-08-02 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Hess, S. (Corresponding author)FZJ* ; Galkina, I.FZJ* ; Kadyk, T.FZJ* ; Eikerling, M.FZJ* ; Peters, R.FZJ*
Multi-Scale Computational Fluid Dynamics Simulation of Alkaline Water Electrolyzers: A Numerical Investigation
2024PRIME ECS Conderence 2024, HonoluluHonolulu, Hawaii, 6 Oct 2024 - 11 Oct 20242024-10-062024-10-11 BibTeX | EndNote: XML, Text | RIS

Journal Article Huang, J. (Corresponding author)FZJ*
Correlation between Electrocatalytic Activity and Impedance Shape: A Theoretical Analysis
PRX energy 3(2), 023001 (2024) [10.1103/PRXEnergy.3.023001]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Huang, J. (Corresponding author)FZJ* ; Domínguez-Flores, F. ; Melander, M. (Corresponding author)
Variants of Surface Charges and Capacitances in Electrocatalysis: Insights from Density-Potential Functional Theory Embedded with an Implicit Chemisorption Model
PRX energy 3(4), 043008 (2024) [10.1103/PRXEnergy.3.043008]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Report Kadyk, T. (Corresponding author)FZJ* ; Heitz, J.FZJ* ; Eikerling, M.FZJ*
D2.2: BASIC PARAMETERISATION STRATEGY FOR THE INTEGRATED MODEL
12 pp. (2024)2024 Fulltext BibTeX | EndNote: XML, Text | RIS

Lecture (Other) Kezire, A.FZJ* ; Eikerling, M.FZJ*
Basic Concepts of Electrochemical Materials and Systems
2024Lecture at RWTH & Felix Houphouet Boigny Universty (Abidjan, Ivory Coast), 12 Nov 2024 - 23 Nov 20242024-11-122024-11-23 BibTeX | EndNote: XML, Text | RIS

Journal Article Kirchner, F. (Corresponding author) ; Kutzschbach, M. ; Drake, H. ; Fichtner, V. ; Kowalski, P. M.FZJ* ; Rudin, S.FZJ* ; Whitehouse, M. J. ; Tillberg, M. ; Neumann, T.
Trace element partitioning between natural barite and deep anoxic groundwaters: Implications for radionuclide retention in host rocks of nuclear waste repositories
Applied geochemistry 176, 106208 - (2024) [10.1016/j.apgeochem.2024.106208]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Knappe, M.FZJ* ; Kulikovsky, A. (Corresponding author)FZJ*
Analytical and numerical models for impedance of a button SOFC anode
Journal of electroanalytical chemistry 975, 118773 - (2024) [10.1016/j.jelechem.2024.118773]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Kowalski, P.FZJ*
Atomistic Simulations of Electrochemical Interfaces under Realistic Conditions: Challenges on Electrode, Electrolyte and Interface parts at the advent of Exascale Era
2024CECAM Workshop on Electrochemical Interfaces in Energy Storage: Advances in Simulations, Methods and Models, LausanneLausanne, Switzerland, 17 Jun 2024 - 21 Jun 20242024-06-172024-06-21 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Kowalski, P.FZJ*
Atomistic Simulations of Electrochemical Interfaces at the Advent of Exascale Era
2024Lorentz Workshop on Multiscale modeling of electrochemical processes, LeidenLeiden, Netherlands, 12 Aug 2024 - 16 Aug 20242024-08-122024-08-16 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Kowalski, P.FZJ*
How Low Spin State Of Fe Enhances The Oer On Fe-Doped Niooh Catalyst?
2024ISE Annual Meeting, MontrealMontreal, Canada, 18 Aug 2024 - 23 Aug 20242024-08-182024-08-23 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Kowalski, P.FZJ*
Challenges In Atomistic Simulations Of Electrochemical Interfaces Under Realistic Conditions: Would Ml Potentials Help?
2024CECAM Workshop on Machine Learning Potentials: From Interfaces to Solution, BochumBochum, Germany, 26 Aug 2024 - 30 Aug 20242024-08-262024-08-30 BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Invited) Kowalski, P.FZJ*
Combining X-ray spectroscopy with quantum mechanical calculations to enhance molecular-level understanding of energy materials.
2024HZDR-ESRF Beamline group seminar, GrenobleGrenoble, France, 10 Sep 2024 - 10 Sep 20242024-09-102024-09-10 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Kowalski, P.FZJ*
The spin effect on the oxygen evolution reaction at Fe-doped NiOOH
2024E-MRS Fall Meeting, WarsawWarsaw, Poland, 15 Sep 2024 - 20 Sep 20242024-09-152024-09-20 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Kowalski, P.FZJ*
Decoding electrochemical interfaces with computational approaches: the case of NiOOH catalyst
2024CS/PRiME 2024 Meeting, HonoluluHonolulu, USA, 6 Oct 2024 - 11 Oct 20242024-10-062024-10-11 BibTeX | EndNote: XML, Text | RIS

Journal Article Kulikovsky, A. (Corresponding author)FZJ*
Optimal pore shape in a low‐Pt PEM fuel cell cathode catalyst layer
Electrochemical science advances 4(4), e202300021 (2024) [10.1002/elsa.202300021]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Kulikovsky, A. (Corresponding author)FZJ*
Electrochemical performance and impedance of a conical pore in the low–Pt PEM fuel cell catalyst layer
Electrochemical science advances 4(4), e2300006 (2024) [10.1002/elsa.202300006]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Kulikovsky, A. (Corresponding author)FZJ*
Performance of a PEM fuel cell cathode catalyst layer under oscillating potential and oxygen supply
Electrochemistry communications 159, 107655 - (2024) [10.1016/j.elecom.2023.107655]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Kulikovsky, A. (Corresponding author)FZJ*
Reduction of PEM Fuel Cell Impedance and Resistivity under Simultaneously Applied Oscillations of Potential and Oxygen Supply
The journal of physical chemistry / C 128(18), 7447 - 7454 (2024) [10.1021/acs.jpcc.4c01010]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Kulikovsky, A.FZJ*
Communication—Oscillating Oxygen Concentration Transport through PEM Fuel Cell Gas Diffusion Layer: Variation of the Phase Angle
ECS advances 3(2), 024503 - (2024) [10.1149/2754-2734/ad3cf4]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Kulikovsky, A.FZJ*
A Fast Matrix Solver for Linear Boundary-Value Problem in the PEM Fuel Cell Impedance Model
ECS advances 3(3), 034503 - (2024) [10.1149/2754-2734/ad6ce8]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Li, C.FZJ* ; Zhang, Z.FZJ* ; Huang, J. (Corresponding author)FZJ*
Deciphering impedance response of the solid-electrolyte interphase at lithium metal anodes
202437th Topical Meeting of the International Society of Electrochemistry, ElectrochemistryElectrochemistry, Italy, 9 Jun 2024 - 12 Jun 20242024-06-092024-06-12 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Li, C.FZJ* ; Huang, J. (Corresponding author)FZJ*
Numerical calculation of 1D Kohn-Sham-Poisson-Boltzmann theory
2024Han-sur-Lesse Winter school for theoretical chemistry and spectroscopy, Domaine les MasuresDomaine les Masures, Belgium, 25 Nov 2024 - 30 Nov 20242024-11-252024-11-30 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Li, C.FZJ* ; Zhang, Z.FZJ* ; Huang, J. (Corresponding author)FZJ*
Deciphering impedance response of the solid-electrolyte interphase at lithium metal anodes
2024Helmholtz Energy Young Scientist Networking Days, FrankfurtFrankfurt, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Journal Article Liu, B.-Y. ; Zhen, E.-F. ; Zhang, L.-L.FZJ* ; Cai, J. ; Huang, J.FZJ* ; Chen, Y.-X. (Corresponding author)
The pH-Induced Increase of the Rate Constant for HER at Au(111) in Acid Revealed by Combining Experiments and Kinetic Simulation
Analytical chemistry 96(1), 67 - 75 (2024) [10.1021/acs.analchem.3c02818]2024 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a book Liu, J. ; Guo, L. ; Xu, Y. ; Huang, J.FZJ* ; Peng, Z.
K–O 2 electrochemistry at the Au/DMSO interface probed by in situ spectroscopy and theoretical calculations
Cambridge [u.a.] : Soc., Faraday discussions 248, 89 - 101 (2024) [10.1039/D3FD00071K]2024 Files BibTeX | EndNote: XML, Text | RIS

Patent Malek, K.FZJ* ; Eikerling, M.FZJ* ; Navessin, T. ; Dreger, M.FZJ*
Orchestrator-basiertes Forschungs- und Entwicklungssystem und Verfahren zu dessen Betrieb
Fulltext BibTeX | EndNote: XML, Text | RIS

Journal Article Parisi, F.FZJ* ; Chen, Y.FZJ* ; Wippermann, K.FZJ* ; Korte, C.FZJ* ; Kowalski, P. M.FZJ* ; Eikerling, M.FZJ* ; Rodenbücher, C. (Corresponding author)FZJ*
Understanding the infrared spectrum of the protic ionic liquid [DEMA][TfO] by atomistic simulations
Physical chemistry, chemical physics 26(44), 10.1039.D3CP06047K (2024) [10.1039/D3CP06047K]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Parisi, F. (Corresponding author)FZJ* ; Rodenbücher, C.FZJ* ; Korte, C.FZJ* ; Kowalski, P.FZJ*
Atomistic Simulation of Protic Ionic Liquids asCandidate Electrolyte for Mid-Temperature Fuel Cells
2024Helmholtz Energy Young Scientist Networking Days. Energize the World: Create Impact with Your Research., Frankfurt MaintalFrankfurt Maintal, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Parisi, F. (Corresponding author)FZJ* ; Rodenbücher, C.FZJ* ; Korte, C.FZJ* ; Kowalski, P.FZJ*
Atomistic investigation of Ionic Liquid - Water interactions for novel electrolytes in mid temperature PEMFC
2024E-MRS Fall Meeting, WarsawWarsaw, Poland, 15 Sep 2024 - 20 Sep 20242024-09-152024-09-20 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Parisi, F.FZJ* ; Ting, Y.-Y.FZJ* ; Price, C.FZJ* ; Kowalski, P.FZJ*
Computational Materials Modelling of Energy Materials: Out of the Box Approach
2024E-MRS Fall Meeting, WarsawWarsaw, Poland, 15 Sep 2024 - 20 Sep 20242024-09-152024-09-20 BibTeX | EndNote: XML, Text | RIS

Journal Article Poonoosamy, J. (Corresponding author)FZJ* ; Kaspor, A.FZJ* ; Schreinemachers, C.FZJ* ; Bosbach, D.FZJ* ; Cheong, O. ; Kowalski, P. M.FZJ* ; Obaied, A.
A radiochemical lab-on-a-chip paired with computer vision to unlock the crystallization kinetics of (Ba,Ra)SO4
Scientific reports 14(1), 9502 (2024) [10.1038/s41598-024-59888-6]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Price, C. (Corresponding author)FZJ* ; Kowalski, P.FZJ* ; Binninger, T.FZJ* ; Ting, Y.-Y.FZJ*
Atomistic Modeling of Energy Materials on Emerging Computational Infrastructures
2024CECAM Workshop "Perspectives and challenges of future HPC installations for atomistic and molecular simulations",, BerlinBerlin, Germany, 19 Feb 2025 - 21 Feb 20252025-02-192025-02-21 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Price, C. (Corresponding author)FZJ* ; Kowalski, P.FZJ*
Exploring the Spin-State of Transition Metal Dopants inNiOOH Catalysts
2024Helmholtz Energy Young Scientist Networking Days. Energize the World: Create Impact with Your Research., Frankfurt MaintalFrankfurt Maintal, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Price, C. (Corresponding author)FZJ* ; Kowalski, P.FZJ*
Ab Initio Study of Intercalated TMDCs and their Superlattices for Intercalation Electrodes
2024Lorentz Workshop "Multiscale Modeling of Electrochemical Processes", LeidenLeiden, Netherlands, 12 Aug 2024 - 16 Aug 20242024-08-122024-08-16 BibTeX | EndNote: XML, Text | RIS

Journal Article Qin, Y. ; Huang, J.FZJ* ; Zhang, J. ; Zhao, Z. ; Guo, L. ; Peng, Z.
Interplay Between Two Adjacent Electrical Double Layers at Metal | Solid Electrolyte | Liquid Electrolyte Interfaces
The journal of physical chemistry / C 128(35), 14654 - 14662 (2024) [10.1021/acs.jpcc.4c03879]2024 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Reshetenko, T. ; Sun, Y.FZJ* ; Kadyk, T.FZJ* ; Eikerling, M.FZJ* ; Kulikovsky, A.FZJ*
An impedance spectroscopy study to unravel the effect of water on proton and oxygen transport in PEM fuel cells
Electrochimica acta 507, 145172 - (2024) [10.1016/j.electacta.2024.145172]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Rodenbücher, C. (Corresponding author)FZJ* ; Korte, C.FZJ*RWTH* ; Chen, Y. ; Wippermann, K.FZJ* ; Kowalski, P. M.FZJ* ; Kim, S. ; Kim, J. ; Hempelmann, R. ; Kim, B.
High‐Temperature Polymer Electrolyte Fuel Cells Based on Protic Ionic Liquids
Fuel cells 24(5), e202300213 (2024) [10.1002/fuce.202300213]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Rogers, L. K. (Corresponding author) ; Debes, J. ; Anslow, R. J. ; Bonsor, A. ; Casewell, S. L. ; Dos Santos, L. A. ; Dufour, P. ; Gänsicke, B. ; Fusillo, N. G. ; Koester, D. ; Nielsen, L. D. ; Penoyre, Z. ; Rickman, E. L. ; Sahlmann, J. ; Tremblay, P.-E. ; Vanderburg, A. ; Xu, S. ; Dennihy, E. ; Farihi, J. ; Hermes, J. J.FZJ* ; Hodgkin, S. ; Kilic, M. ; Kowalski, P. M.FZJ* ; Sanderson, H. ; Toonen, S.
WD 0141−675: A case study on how to follow-up astrometric planet candidates around white dwarfs
Monthly notices of the Royal Astronomical Society 527(1), 977 (2024) [10.1093/mnras/stad3098]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Rudin, S. (Corresponding author)FZJ* ; Kowalski, P. M.FZJ* ; Klinkenberg, M.FZJ* ; Bornhake, T. ; Bosbach, D.FZJ* ; Brandt, F.FZJ*
Simulation of Crystal Growth by an Innovative Hybrid Density Functional Theory Continuum Solvation Approach: Kink Site Formation on Barite (001)
Crystal growth & design 24(1), 159 - 170 (2024) [10.1021/acs.cgd.3c00809]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Rudin, S. (Corresponding author)FZJ* ; Kowalski, P. M.FZJ* ; Klinkenberg, M.FZJ* ; Bosbach, D.FZJ* ; Brandt, F.FZJ*
Anisotropy of Barite during Crystal Growth and the Uptake of Radium
Crystal growth & design 24(19), 7774-7788 (2024) [10.1021/acs.cgd.4c00416]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Runchal, A. K. ; Carrington, D. B. ; Sherif, S. A. ; et al
IN MEMORIAM: PROFESSOR DARRELL W. PEPPER â€“ A TRIBUTE TO AN EXCEPTIONAL ENGINEERING EDUCATOR AND RESEARCHER
Computational thermal sciences 16(2), vii - xviii (2024) [10.1615/ComputThermalScien.2024052386]2024 BibTeX | EndNote: XML, Text | RIS

Journal Article Schalenbach, M.FZJ* ; Tesch, R. (Corresponding author)FZJ* ; Kowalski, P. M.FZJ* ; Eichel, R.-A.FZJ*RWTH*
The electrocatalytic activity for the hydrogen evolution reaction on alloys is determined by element-specific adsorption sites rather than d-band properties
Physical chemistry, chemical physics 26(19), 14171 - 14185 (2024) [10.1039/D4CP01084A]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Stier, S. P. (Corresponding author) ; Kreisbeck, C. ; Ihssen, H. ; Popp, M. A. ; Hauch, J.FZJ* ; Malek, K.FZJ* ; Reynaud, M. ; Goumans, T. P. M. ; Carlsson, J. ; Todorov, I. ; Gold, L. ; Räder, A. ; Wenzel, W. ; Bandesha, S. T. ; Jacques, P. ; Garcia-Moreno, F. ; Arcelus, O. ; Friederich, P. ; Clark, S. ; Maglione, M. ; Laukkanen, A. ; Castelli, I. E. ; Carrasco, J. ; Cabanas, M. C. ; Stein, H. S. ; Ozcan, O. ; Elbert, D. ; Reuter, K. ; Scheurer, C. ; Demura, M. ; Han, S. S. ; Vegge, T. ; Nakamae, S. ; Fabrizio, M. ; Kozdras, M.
Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges
Advanced materials 36(45), 2407791 (2024) [10.1002/adma.202407791]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Sun, Y. (Corresponding author)FZJ* ; Kadyk, T.FZJ* ; Kulikovsky, A.FZJ* ; Eikerling, M.FZJ*
The Effect of Liquid Saturation Transients on PEM Fuel Cell Impedance: Inductive Loop and Instability of Catalyst Layer Operation
Journal of the Electrochemical Society 171(7), 074506 - (2024) [10.1149/1945-7111/ad5efd]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Tang, W.FZJ* ; Huang, J. (Corresponding author)FZJ*
Electrochemical Double Layers with Nanoscale Roughness
20242024 Academic Conference on Energy, Materials and Chemical Engineering of the Chinese Chemical Industry Society, ChangzhouChangzhou, Peoples R China, 21 Aug 2024 - 27 Aug 20242024-08-212024-08-27 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Tang, W.FZJ* ; Huang, J. (Corresponding author)FZJ*
Negative Correlation between Work Function and Potential of Zero Charge at Nanoscale Rough Interfaces
2024Helmholtz Energy Young Scientist Networking Days, FrankfurtFrankfurt, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Book/Dissertation / PhD Thesis Tesch, R. (Corresponding author)FZJ*
Structure and properties of electrochemical interfaces from first principles simulations
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich Reihe Energie & Umwelt / Energy & Environment 629, xvi, 161 (2024) [10.34734/FZJ-2024-03410]2024 = Dissertation, RWTH Aachen University, 2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Ting, Y.-Y. (Corresponding author)FZJ* ; Ye, R.FZJ* ; Dashjav, E.FZJ* ; Ma, Q.FZJ* ; Taminato, S. ; Mori, D. ; Imanishi, N. ; Finsterbusch, M.FZJ* ; Eikerling, M. H.FZJ* ; Guillon, O.FZJ* ; Kaghazchi, P.FZJ* ; Kowalski, P. M.FZJ*
Thermodynamic and structural characterization of high-entropy garnet electrolytes for all-solid-state battery
Frontiers in energy research 12, 1393914 (2024) [10.3389/fenrg.2024.1393914]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Ting, Y.-Y.FZJ* ; Breitung, B. ; Schweidler, S. ; Wang, J. ; Eikerling, M.FZJ* ; Kowalski, P. M.FZJ* ; Guillon, O.FZJ* ; Kaghazchi, P. (Corresponding author)FZJ*
Delithiation-induced secondary phase formation in Li-rich cathode materials
Journal of materials chemistry / A 12(47), 33268-33276 (2024) [10.1039/D4TA06030J]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Ting, Y.-Y. (Corresponding author)FZJ* ; Eikerling, M.FZJ* ; Kaghazchi, P.FZJ* ; Kowalski, P.FZJ*
Computational Design of High-Entropy Materials for Next-Generation Batteries
2024ISE 75th Annual Meeting, MontrealMontreal, Canada, 18 Aug 2024 - 23 Aug 20242024-08-182024-08-23 BibTeX | EndNote: XML, Text | RIS

Journal Article Tipp, F. P.FZJ* ; Fraser, K. ; Eslamibidgoli, M. J.FZJ* ; Malek, K.FZJ* ; Holdcroft, S. ; Eikerling, M. H. (Corresponding author)FZJ*
Stability Descriptors for (Benz)imidazolium-Based Anion Exchange Membranes
Macromolecules 57, 1734–1743 (2024) [10.1021/acs.macromol.3c02294]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Vu, T. H.FZJ* ; Kadyk, T.FZJ* ; Eikerling, M.FZJ*
Modeling Oxygen Transport in PEM Electrolyzer Anodes
2024Helmholtz Energy Young Scientist Networking Days, MaintailMaintail, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Warda, K.FZJ*
Toward Accurate Modeling of High-Performance Materials forEnergy Solutions
2024Helmholtz Energy Young Scientist Networking Days. Energize the World: Create Impact with Your Research., Frankfurt MaintalFrankfurt Maintal, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Weidelt, J. (Corresponding author)FZJ* ; Tipp, F.FZJ* ; Binninger, T.FZJ* ; Eikerling, M.FZJ*
Atomic Picture of the Catalyst-Ionomer Interaction in Hydrogen Energy Conversion
2024DPG Klimasymposium 2024, BerlinBerlin, Germany, 21 Oct 2024 - 23 Oct 20242024-10-212024-10-23 BibTeX | EndNote: XML, Text | RIS

Journal Article Xu, H. ; Zhang, J. ; Eikerling, M.FZJ* ; Huang, J.FZJ*
Pure Water Splitting Driven by Overlapping Electric Double Layers
Journal of the American Chemical Society 146(29), jacs.4c01070 (2024) [10.1021/jacs.4c01070]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Yang, D. (Corresponding author) ; Beale, S. B.FZJ* ; Garg, H. ; Andersson, M.
Two-Phase Fluid Dynamics in Proton Exchange Membrane Fuel Cells: Counter-Flow Liquid Inlets and Gas Outlets at the Electrolyte-Cathode Interface
Journal of the Electrochemical Society 171(10), 104501 - (2024) [10.1149/1945-7111/ad7d3d]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Yang, D. ; Beale, S. B.FZJ* ; Garg, H. ; Andersson, M.
Erratum: Two-Phase Fluid Dynamics in Proton Exchange Membrane Fuel Cells: Counter-Flow Liquid Inlets and Gas Outlets at the Electrolyte-Cathode Interface
Journal of the Electrochemical Society 171(10), 109003 - (2024) [10.1149/1945-7111/ad83fc]2024 BibTeX | EndNote: XML, Text | RIS

Journal Article Ye, R. (Corresponding author)FZJ* ; Ting, Y.-Y.FZJ* ; Dashjav, E.FZJ* ; Ma, Q.FZJ* ; Taminato, S. ; Mori, D. ; Imanishi, N. ; Kowalski, P. M.FZJ* ; Eikerling, M. H.FZJ* ; Kaghazchi, P.FZJ* ; Finsterbusch, M.FZJ* ; Guillon, O.FZJ*
Preparation and electrochemical properties of Li6La3Zr0.7Ti0.3Ta0.5Sb0.5O12 high-entropy Li-garnet solid electrolyte
Frontiers in energy research 12, 1379576 (2024) [10.3389/fenrg.2024.1379576]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Other) Zhang, L.FZJ* ; Huang, J.FZJ*
Theory of electrochemical plasmonics
2024Seminar, BelgiumBelgium, BibTeX | EndNote: XML, Text | RIS

Poster (Other) Zhang, L.FZJ* ; Huang, J.FZJ*
Plasmonic Sensing of Electric Double Layers at Nanoparticles
202437th topical meeting of the international society of electrochemistry, stresastresa, Italy, 9 Jun 2024 - 12 Jun 20242024-06-092024-06-12 BibTeX | EndNote: XML, Text | RIS

Journal Article Zhang, S.FZJ* ; Hess, S.FZJ* ; Marschall, H. ; Reimer, U. ; Beale, S.FZJ* ; Lehnert, W.
openFuelCell2: A new computational tool for fuel cells, electrolyzers, and other electrochemical devices and processes
Computer physics communications 298, 109092 - (2024) [10.1016/j.cpc.2024.109092]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Zhang, S.FZJ* ; Hess, S.FZJ* ; Marschall, H. ; Reimer, U.FZJ* ; Beale, S. (Corresponding author)FZJ* ; Lehnert, W.FZJ*RWTH*
openFuelCell2: A New Computational Tool for Fuel Cells, Electrolyzers, and Other Electrochemical Devices and Processes
SSRN eLibrary 298, 109092 (2024) [10.2139/ssrn.4540105]2024 BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Zhang, Y. (Corresponding author)FZJ* ; Binninger, T.FZJ* ; Huang, J.FZJ* ; Eikerling, M.FZJ*
Theory of Electro-Ionic Perturbations in Supported Electrocatalyst Nanoparticles
2024Atomistic modelling of solid-liquid interfaces in electrocatalysis, LeidenLeiden, Netherlands, 8 Jan 2024 - 12 Jan 20242024-01-082024-01-12 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Zhang, Z.FZJ* ; Huang, J.FZJ*
From Retro to Relevant: New Understanding of the Electric Double Layer at Mercury Electrodes
202437th Topical Meeting of the International Society of Electrochemistry, StresaStresa, Italy, 9 Jun 2024 - 12 Jun 20242024-06-092024-06-12 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Zhang, Z.FZJ* ; Huang, J. (Corresponding author)FZJ*
Physical Modelling of Impedance Response of Solid Electrolyte Interphase in Lithium-Ion Batteries
202437th Topical Meeting of the International Society of Electrochemistry, StresaStresa, Italy, 9 Jun 2024 - 12 Jun 20242024-06-092024-06-12 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Zhang, Z.FZJ* ; Huang, J. (Corresponding author)FZJ*
From Retro to Relevant: New Understanding of the Electric Double Layer at Mercury Electrodes
202437th Topical Meeting of the International Society of Electrochemistry, StresaStresa, Italy, 9 Jun 2024 - 12 Jun 20242024-06-092024-06-12 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Zhang, Z.FZJ* ; Huang, J. (Corresponding author)FZJ*
Revisit of the Electric Double Layer at Mercury Electrodes
2024Helmholtz Energy Young Scientist Networking Days, FrankfurtFrankfurt, Germany, 7 Oct 2024 - 8 Oct 20242024-10-072024-10-08 BibTeX | EndNote: XML, Text | RIS

Journal Article Zhu, X.FZJ* ; Huang, J.FZJ* ; Eikerling, M. (Corresponding author)FZJ*
Hierarchical Modeling of the Local Reaction Environment in Electrocatalysis
Accounts of chemical research 57(15), 2080 - 2092 (2024) [10.1021/acs.accounts.4c00234]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Letzte Änderung: 26.09.2024