QPHT graphene as a high-performance lithium ion battery anode materials with low diffusion barrier and high capacity

Abstract

In past two decades, scientists have worked to find battery anode materials with high lithium storage capacity and good electrical conductivity to better solve the problems of environmental protection, cleanliness and sustainable energy. In this manuscript, we choose a novel two-dimensional carbon material that can exist stably at room temperature — QPHT graphene, as the research object. By employing first-principles calculations, we investigated the diffusion barrier and open circuit voltage of QPHT graphene. Similar to graphene, QPHT graphene has a relatively low lithium diffusion potential barrier (<0.83 eV), high lithium storage capacity (837 mAh/g) and average open circuit voltage (0.66 V), making it an auspicious anode material for fast charge/discharge lithium ion battery. The present study is essential for exploring the application of novel graphene in lithium ion battery anode materials.