TY  - JOUR
AU  - Dapp, Wolfgang
AU  - Müser, Martin
TI  - Redox reactions with empirical potentials: Atomistic battery discharge simulations
JO  - The journal of chemical physics
VL  - 139
IS  - 6
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2013-05152
SP  - 064106 -
PY  - 2013
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000323177900006
C6  - pmid:23947842
DO  - DOI:10.1063/1.4817772
UR  - https://juser.fz-juelich.de/record/139145
ER  -