HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations

TL;DR

This study uses first-principles calculations to show that HOP-graphene is a promising high-capacity anode material for lithium- and sodium-ion batteries, with superior ion mobility and stability.

Contribution

The paper introduces HOP-graphene as a novel 2D carbon framework with high capacity and excellent ion mobility for LIBs and SIBs, supported by first-principles simulations.

Findings

Low diffusion energy barriers for Li and Na ions.

High theoretical capacities of 1338 mAh/g (Li) and 1227 mAh/g (Na).

Favorable electrochemical voltages and mechanical strength.

Abstract

The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon framework) as a high-performance anode material for LIBs and SIBs using density functional theory simulations. Diffusion studies reveal low energy barriers of 0.70 eV for Li and 0.39 eV for Na, indicating superior mobility at room temperature compared to other carbon allotropes, like graphite. Full lithiation and sodiation accommodate 24 Li and 22 Na atoms, respectively, delivering outstanding theoretical capacities of 1338 mAh/g (Li) and 1227 mAh/g (Na). Bader charge analysis and charge density difference maps confirm substantial electron transfer from the alkali metals to the substrate. Average open-circuit voltages of 0.42 V (Li) and 0.33 V (Na) suggest favorable electrochemical performance. HOP-graphene also demonstrates excellent mechanical strength. These findings position HOP-graphene as a promising candidate for next-generation LIB and SIB anodes.