A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(1 1 1)-based polymer electrolyte membrane fuel cell
In this work we present a multiscale theoretical methodology that scales up ab initio calculated data into elementary kinetic models in order to simulate Polymer Electrolyte Membrane Fuel Cells (PEMFC) transient operation. Detailed Density Functional Theory (DFT) calculations are performed on a mode...
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| Published in: | Electrochimica acta Vol. 56; no. 28; pp. 10842 - 10856 |
|---|---|
| Main Authors: | , , , |
| Format: | Journal Article Conference Proceeding |
| Language: | English |
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01-12-2011
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| Abstract | In this work we present a multiscale theoretical methodology that scales up ab initio calculated data into elementary kinetic models in order to simulate Polymer Electrolyte Membrane Fuel Cells (PEMFC) transient operation. Detailed Density Functional Theory (DFT) calculations are performed on a model Pt(1
1
1) surface to determine the elementary kinetic rates of the Oxygen Reduction Reaction (ORR) mechanism at a Pt-based PEMFC cathode. These parameters include the effect of surface coverage on the activation barriers and are implemented into a Mean Field model describing the behavior of the electric field and charge distribution at the nanoscale interfacial vicinity to the catalyst, which is in turn coupled with microscale and mesoscale level models describing the charge and reactants and water transport phenomena across the cell. The impact of two possible ORR mechanisms on the simulated
i–
V curves is investigated: a first route connected with the dissociative adsorption of molecular oxygen on Pt(1
1
1), a second route related to the formation and the transformation of OOH surface species. The similarities and differences of the associated calculated
i–
V responses for each of these routes and the consequences on the interpretation of electrochemical observables at the cell level are discussed. |
|---|---|
| AbstractList | In this work we present a multiscale theoretical methodology that scales up ab initio calculated data into elementary kinetic models in order to simulate Polymer Electrolyte Membrane Fuel Cells (PEMFC) transient operation. Detailed Density Functional Theory (DFT) calculations are performed on a model Pt(1 1 1) surface to determine the elementary kinetic rates of the Oxygen Reduction Reaction (ORR) mechanism at a Pt-based PEMFC cathode. These parameters include the effect of surface coverage on the activation barriers and are implemented into a Mean Field model describing the behavior of the electric field and charge distribution at the nanoscale interfacial vicinity to the catalyst, which is in turn coupled with microscale and mesoscale level models describing the charge and reactants and water transport phenomena across the cell. The impact of two possible ORR mechanisms on the simulated i–V curves is investigated: a first route connected with the dissociative adsorption of molecular oxygen on Pt(1 1 1), a second route related to the formation and the transformation of OOH surface species. The similarities and differences of the associated calculated i–V responses for each of these routes and the consequences on the interpretation of electrochemical observables at the cell level are discussed. In this work we present a multiscale theoretical methodology that scales up ab initio calculated data into elementary kinetic models in order to simulate Polymer Electrolyte Membrane Fuel Cells (PEMFC) transient operation. Detailed Density Functional Theory (DFT) calculations are performed on a model Pt(1 1 1) surface to determine the elementary kinetic rates of the Oxygen Reduction Reaction (ORR) mechanism at a Pt-based PEMFC cathode. These parameters include the effect of surface coverage on the activation barriers and are implemented into a Mean Field model describing the behavior of the electric field and charge distribution at the nanoscale interfacial vicinity to the catalyst, which is in turn coupled with microscale and mesoscale level models describing the charge and reactants and water transport phenomena across the cell. The impact of two possible ORR mechanisms on the simulated i– V curves is investigated: a first route connected with the dissociative adsorption of molecular oxygen on Pt(1 1 1), a second route related to the formation and the transformation of OOH surface species. The similarities and differences of the associated calculated i– V responses for each of these routes and the consequences on the interpretation of electrochemical observables at the cell level are discussed. |
| Author | de Morais, Rodrigo Ferreira Franco, Alejandro A. Sautet, Philippe Loffreda, David |
| Author_xml | – sequence: 1 givenname: Rodrigo Ferreira surname: de Morais fullname: de Morais, Rodrigo Ferreira organization: Commissariat à l’énergie Atomique et aux Énergies Alternatives/DRT/LITEN/DEHT/Laboratoire des Composants pour Piles à Combustible et Electrolyseurs, et de Modélisation (LCPEM), 17 Rue des Martyrs, F-38054 Grenoble cedex 9, France – sequence: 2 givenname: Philippe surname: Sautet fullname: Sautet, Philippe organization: Université de Lyon, CNRS, Ecole Normale Supérieure de Lyon, Institut de Chimie de Lyon, Laboratoire de Chimie, 46 Allée d’Italie, F-69364 Lyon cedex 7, France – sequence: 3 givenname: David surname: Loffreda fullname: Loffreda, David organization: Université de Lyon, CNRS, Ecole Normale Supérieure de Lyon, Institut de Chimie de Lyon, Laboratoire de Chimie, 46 Allée d’Italie, F-69364 Lyon cedex 7, France – sequence: 4 givenname: Alejandro A. surname: Franco fullname: Franco, Alejandro A. email: alejandro.franco@cea.fr organization: Commissariat à l’énergie Atomique et aux Énergies Alternatives/DRT/LITEN/DEHT/Laboratoire des Composants pour Piles à Combustible et Electrolyseurs, et de Modélisation (LCPEM), 17 Rue des Martyrs, F-38054 Grenoble cedex 9, France |
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| Keywords | Elementary kinetics PEMFC ORR mechanism Multiscale modeling Density Functional Theory |
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| SubjectTerms | Chemical Sciences Computer simulation Density Functional Theory Electrolytic cells Elementary kinetics Mathematical models Methodology Multiscale modeling Nanostructure or physical chemistry ORR mechanism PEMFC Reduction (electrolytic) Surface chemistry Theoretical and Volt-ampere characteristics |
| Title | A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(1 1 1)-based polymer electrolyte membrane fuel cell |
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