First-principles study of the adsorption behaviors of Li atoms and LiF on the CF_x (x = 1.0, 0.9, 0.8, 0.5, ∼0.0) surface

Abstract

Based on first principles calculation, the adsorption properties of Li atoms and LiF molecules on the fluorographene (CFx) surface with different F/C ratio (x = 1.0, 0.9, 0.8, 0.5 and ∼0.0) have been studied in the present work.

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

“…This value is consistent with the defect-free single CF sheet voltage of ∼1.0 V reported in Ref. 54 after adjusting the Li atom binding energy used therein with the lithium metal cohesive energy reference.…”

“…A significant amount of DFT modeling work on CF x have been reported. 8,35,[45][46][47][48][49][50][51][52][53][54]…”

All-Temperature, High-Energy-Density Li/CFx Batteries Enabled by a Fluorinated Ether as a Cosolvent

“…Lithium/fluorinated carbon (Li/CF x ) batteries, widely used in electronic equipment, medical instruments and military fields, have attracted wide attention due to their high theoretical energy density of 2180 Wh kg –1 , much higher than those of Li/MnO 2 batteries (1005 Wh kg –1 ) and Li/SOCl 2 batteries (1470 Wh kg –1 ). − In addition, Li/CF x batteries also have the advantages of low self-discharge, wide operating temperature range, and excellent safety performance. − However, the relatively low electrical conductivity of CF x , introduced by excessive F atoms, results in low kinetics of cell reactions and thus impedes the balance between power density and energy density. , Massive strategies including the majorization of the F/C ratio and morphology of the CF x cathode were adopted to improve the electrical conductivity of CF x . − Another effective approach is to regulate the electrolyte. It is well known that an ideal electrolyte should have excellent ionic conductivity, low viscosity, high boiling point, low freezing point, good electrochemical stability, and safety. − The electrolyte with the above characteristics is beneficial to broadening the operating temperature range and improving the power density and energy density of batteries. − …”

Recent Advances in Fluorinated Graphene from Synthesis to Applications: Critical Review on Functional Chemistry and Structure Engineering

“…[63] Notably, the performance of Li/ CF x battery mainly depends on CF x electrode materials, and different preparation methods would have a different influence for its electrochemical performances. [174][175][176][177][178][179] For Li/CF x primary batteries, the working principle and charge/discharge mechanism are not complicated. Specifically, the CF bonds with high chemical potential obtain electrons and reduce to F − , whereafter F − combines with Li + to form LiF and deposited on the cathode.…”

“…[ 63 ] Notably, the performance of Li/CF x battery mainly depends on CF x electrode materials, and different preparation methods would have a different influence for its electrochemical performances. [ 174–179 ]…”