Ab initio simulations of Li/Pyrite- MS2 (M=Fe, Ni) battery cells

Journal of the Electrochemical Society

Volumn 157, Issue 6, 2010, Pages

  Yamaguchi, Yoichi ^a   Takeuchi, Tomonari ^b   Sakaebe, Hikari ^b   Kageyama, Hiroyuki ^b   Senoh, Hiroshi ^b   Sakai, Tetsuo ^b   Tatsumi, Kuniaki ^b  

^a Simulatio Inc   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO SIMULATIONS; BATTERY CELLS; CHARGE-DISCHARGE CYCLE; DENSITY FUNCTIONAL PERTURBATION THEORY; ELECTROCHEMICAL ENERGY; FORMATION ENTHALPY; INTERMEDIATE COMPOUND; INTERMEDIATE PRODUCT; ION CONCENTRATIONS; IRON SULFIDE; NERNST'S EQUATION; NICKEL SULFIDE; PHONON CALCULATION; SELF-DECOMPOSITION; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE;

ENTHALPY; OPEN CIRCUIT VOLTAGE; PERTURBATION TECHNIQUES; TEMPERATURE DISTRIBUTION;

DENSITY FUNCTIONAL THEORY;

EID: 77958604032     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.3365019     Document Type: Article

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