Oxocarbon-functionalized graphene as a lithium-ion battery cathode: a first-principles investigation

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Organic electrode materials offer low cost and environmental benefits for lithium-ion batteries.
• Enhancing electron mobility and cycling stability in organic materials is crucial for advancing battery technology.

Purpose of the Study:

• To investigate the performance of a high-carbonyl C6O6 molecule-functionalized graphene electrode for lithium-ion batteries.
• To evaluate the electronic conductivity, voltage profiles, and energy density of the proposed C6O6@graphene electrode.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model the C6O6@graphene system.
• Binding energy calculations were performed to determine the adsorption mechanism of C6O6 on graphene.
• Statistical methods were used to analyze the voltage and energy density characteristics.

Main Results:

• The C6O6 molecule was found to adsorb onto graphene via physisorption.
• The C6O6@graphene electrode exhibited excellent electronic conductivity with 1 to 6 lithium ions.
• A voltage range of 2.6 V to 1.5 V with two phases and an energy density of approximately 155 mA h g-1 were calculated for 1 to 6 Li ions.

Conclusions:

• C6O6@graphene demonstrates significant potential as a cathode material for next-generation lithium-ion batteries.
• The material's favorable electronic properties and energy density support its viability for renewable energy storage applications.