个人简介

M.Sc., Rheinisch-Westfälisch Technische Hochschule Aachen, Germany Ph.D., Technische Universität München/Forschungszentrum Jülich, Germany

研究领域

Theoretical Electrochemistry & Materials Modeling

Theory of Electrochemical Materials Our research explores the realms of theoretical chemical physics and electrochemistry. It combines a well-devised hierarchy of methods and approaches in theory and in molecular modeling to unravel relations between structure, physicochemical properties and performance of materials for electrochemical energy conversion. We collaborate with experimental groups and partners in industry to evaluate theoretical findings, develop diagnostic approaches and explore routes in design, fabrication and characterization of advanced functional materials for energy applications. Electrochemical Materials and Systems: A Hierarchical Challenge The development of electrochemical devices, such as batteries, fuel cells and supercapacitors, is a hierarchical and cross-disciplinary challenge, with strongly coupled phenomena across many scales, from molecular to device level. The core of any electrochemical system is the electrified interface between metal electrode and electrolyte; charge storage and charge transfer processes proceed at this interface. Correspondingly, the interfacial area packed within a unit volume of the electrochemical medium is the main structural parameter; it can be related directly to energy storage capacity, energy density and power density. Maximization of the interfacial area per unit volume enforces the use of nanocomposite or nanoporous media. In such media, an intricate interplay unfolds between interfacial processes, which involve electrostatic charge separation, adsorption/desorption, electrochemical charge transfer, as well as transport processes of electrons, protons, ions, solvents, reactants and products in interpenetrating percolating phases. Theory and Modeling as a Cohesive Thread Theory and modeling can play a key role in linking physico-chemical phenomena across the different structural levels and in different functional materials of an electrochemical system. Physical-mathematical models of electrochemical materials relate materials structure, electronic structure, microscopic mechanisms of transport and reaction, transport properties of random heterogeneous media, local reaction conditions, distribution of reactants and reaction rates with effective performance metrics, like energy efficiency, power density, or degradation rates. Understanding these correlations is critical for breakthroughs in materials design. Research topics: Ionomer self-assembly studied by coarse-grained molecular dynamics and field-theoretical approaches Poroelectroelastic theory of water sorption and swelling in ionomer membranes Modeling of water transport and vaporization exchange in polymer electrolyte membranes Proton transport at interfaces with dense packing of protogenic surface groups studied by ab initio molecular dynamics studies and soliton theory Modeling in situ water balance in fuel cell polymers Modeling and diagnostics of membrane degradation Nanoparticle effects and structure sensitivity in fuel cell electrocatalysis studied by DFT-based computation, Monte-Carlo simulation and analytical theories Modeling and design of nanostructured electrocatalyst materials Self-organization in fuel cell catalyst layers studied by coarse-grained molecular dynamics Theory of electrostatic and kinetic phenomena in ultrathin nanoporous catalyst layers Structure vs. function relations in fuel cell catalyst layers; development of tools for performance assessment and structural optimization Modeling of Pt mass loss phenomena in catalyst layers Water management in polymer electrolyte fuel cells Modeling and design of hydrogen storage materials Modeling and design of supercapacitor materials and systems

近期论文

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T. Muzaffar, T. Kadyk, and M. H. Eikerling, Physical Modelling of the Proton Density in Nanopores of PEMFC Catalyst Layer, Electrochimica Acta, Submitted. M. J. Eslamibidgoli, J. Huang, T. Kadyk, A. Malek and M. H. Eikerling, How Theory and Simulation Can Drive Fuel Cell Electrocatalysis, Nano Energy, Accepted. J. Huang, A. Malek, J. Zhang, and M. H. Eikerling, Non-monotonic Surface Charging Behavior of Platinum: A Paradigm Change, J. Phys. Chem. C, 2016, 120 (25), pp 13587–13595. [Link] M. J. Eslamibidgoli and M. H. Eikerling, Atomistic mechanism of Pt exraction at oxidized surfaces: Insights from DFT, Electrocatalysis (2016) 7: 345. [Link]. M. Ghelichi, K. Malek, M. Eikerling, Ionomer Self-assembly in Dilute Solution Studied by Coarse-Grained Molecular Dynamics, Macromolecules, 49.4 (2016): 1479-1489 [Link]. J. Huang, J. Zhang, and M. H. Eikerling, Theory of Electrostatic Phenomena in Water-Filled Nanopores with Oxidized Platinum Walls, Faraday Discussions, Accepted [Link]. M. Ghelichi and M. Eikerling, Conformational properties of comb-like polyelectrolytes: a coarse-grained MD study, J. Phys. Chem. B, 120.10 (2016): 2859-2867 [Link]. A. Nouri-Khorasani, K. Malek, A. Malek, T. Mashio, D. Wilkinson, M. Eikerling, Molecular modeling of proton density in a water-filled slab-like nanopore bounded by Pt oxide and ionomer, Catalysis Today, 262, 133-140 (2016) [Link]. M. J. Eslamibidgoli, and M. H. Eikerling, Electrochemical Formation of Reactive Oxygen Species at P(111) - A Density Functional Theory Study, ACS Catalysis, 5, 6090-6098 (2015). [Link] T. Kadyk and M. Eikerling, Magnetic susceptibility as a direct measure of oxidation state in LiFePO4 batteries and cyclic water gas shift reactors, Phys. Chem. Chem. Phys. 17, 19834-19843 (2015). [Link] M. Safiollah, P.-É. Melchy, P. Berg, and M. Eikerling, Model of water sorption and swelling in polymer electrolyte membranes: diagnostic applications, J. Phys. Chem. B 119, 8165-8175 (2015). [Link] P.-É. Melchy, and M. Eikerling, Theory of Fracture Formation in a Heterogeneous Fibrillar Membrane, J Physics: Condensed Matter, 2015, 27.32, 325103. [Link] M. J. Eslamibidgoli, P.-É. Melchy, and M. H. Eikerling, Modelling the Local Potential at Pt Nanoparticles in Polymer Electrolyte Membranes, Phys. Chem. Chem. Phys., 2015, 17, 9802-9811 [Link]. P. Urchaga, T. Kadyk, S. G. Rinaldo, A. O. Pistono, J. Hu, W. Lee, C. Richards, C. A. Rice, M. Eikerling, Catalyst Degradation in Fuel Cell Electrodes: Accelerated Stress Tests and Model-based Analysis, Electrochim. Acta, (2015) [Link]. X.-H. Tan, L. Wang, B. Zahiri, A. Kohandehghan, E. Memarzadeh Lotfabad, M. H. Eikerling, and D. Mitlin, The Effect of an Atomic Layer Deposition (ALD) Titanium Oxynitride Interlayer on the ORR Activity and Corrosion Stability of Pt and Pt-Ni, Chem. Sus. Chem. 2015, 8, 361-376 [Link]. M.-A. Goulet, M. Eikerling, and E. Kjeang, Direct measurement of electrochemical reaction kinetics in flow-through porous electrodes, Electrochem. Commun. 57, 14-17 (2015). S. G. Rinaldo, P. Urchaga, J. Hu, W. Lee, J. Stumper, C. Rice, and M. Eikerling, Theoretical Analysis of Electrochemical Surface-Area Loss in Supported Nanoparticle Catalysts, Phys. Chem. Chem. Phys. 2014, 16, 26876-26886 [Link]. S. Vartak, A. Golovnev, A. Roudgar, and M. H. Eikerling, Ab Initio Metadynamics Study on Proton Dynamics at Acid-Functionalized Interfaces: Effect of Surface Group Density, Phys. Chem. Chem. Phys. 2014, 16, 24099-24107 [Link]. M. Ghelichi, P.-É. Melchy, and M. Eikerling, Radically Coarse-Grained Approach to the Modeling of Chemical Degradation in Fuel Cell Ionomers, J. Phys. Chem. B 2014, 118, 11375-11386 [Link]. K Chan, M. H. Eikerling, Water balance model for polymer electrolyte fuel cells with ultrathin catalyst layers, Phys. Chem. Chem. Phys. 2014, 16, 2106-2117 [Link].