Edge-Propagation Discharge Mechanism in CFx Batteries—A First-Principles and Experimental Study

Leung, Kevin; Schorr, Noah B.; Mayer, Matthew; Lambert, Timothy N.; Meng, Y. Shirley; Harrison, Katharine L.

doi:10.1021/acs.chemmater.0c04676

Title: Edge-Propagation Discharge Mechanism in CFx Batteries—A First-Principles and Experimental Study

Journal Article · Fri Feb 19 00:00:00 EST 2021 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.0c04676· OSTI ID:1778057

^[1]; Schorr, Noah B. ^[1]; Mayer, Matthew ^[2];

^[1]; Meng, Y. Shirley ^[2];

^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of California San Diego, La Jolla, CA (United States)

Graphite fluoride (CF_x) cathodes coupled with lithium anodes yield one of the highest theoretical specific capacities (>860 mAh/g) among primary batteries. In practice, the observed discharge voltage (~2.5 V) is significantly lower than thermodynamic limits (>4.5 V), the discharge rate is low, and so far Li/CF_x has only been used in primary batteries. Understanding the discharge mechanism at atomic length scales will improve practical CFx energy density, rate capability, and rechargeability. So far, purely experimental techniques have not identified the correct discharge mechanism or explained the discharge voltage. In this work, we apply density functional theory calculations to demonstrate that a CF_x-edge propagation discharge mechanism based on lithium insertion at the CF/C boundary in partially discharged CF_x exhibits a voltage range of 2.5 to 2.9 V—depending on whether solvent molecules are involved. The voltages and solvent dependence agree with our discharge and galvanostatic intermittent titration technique measurements. The predicted discharge kinetics are consistent with CF_x operations. Finally, we predict some Li/CF_x rechargeability under the application of high potentials, along a charging pathway different from that of discharge. Our work represents a general, quasi-kinetic framework to understand the discharge of conversion cathodes, circumventing the widely used phase diagram approach which most likely does not apply to Li/CF_x because equilibrium conditions are not attained in this system.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1778057

Report Number(s):: SAND-2021-3688J; 695237

Journal Information:: Chemistry of Materials, Vol. 33, Issue 5; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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