Journal Article

FZJ-2013-05152

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Redox reactions with empirical potentials: Atomistic battery discharge simulations

Dapp, W.FZJ* ; Müser, M.FZJ*

2013
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/19017  doi:10.1063/1.4817772

Abstract: Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2013

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Database coverage:
; ; Allianz-Lizenz / DFG ; Current Contents - Social and Behavioral Sciences ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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