%0 Journal Article
%A Dapp, Wolfgang
%A Müser, Martin
%T Redox reactions with empirical potentials: Atomistic battery discharge simulations
%J The journal of chemical physics
%V 139
%N 6
%@ 0021-9606
%C Melville, NY
%I American Institute of Physics
%M FZJ-2013-05152
%P 064106 -
%D 2013
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000323177900006
%$ pmid:23947842
%R 10.1063/1.4817772
%U https://juser.fz-juelich.de/record/139145