Redox reactions with empirical potentials: Atomistic battery discharge simulations

Autor:	Dapp, Wolf B., Müser, Martin H.
Rok vydání:	2013
Předmět:	Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics Physics - Chemical Physics
Zdroj:	J. Chem. Phys. 139, 064106 (2013)
Druh dokumentu:	Working Paper
DOI:	10.1063/1.4817772
Popis:	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. Comment: 14 pages, 10 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1308.3424 Zobrazit plný text záznamu View this record from Arxiv