Modeling of graphite oxide

TL;DR

This paper uses density functional theory to model the structure and electronic properties of graphite oxide with varying oxygen and hydroxyl coverage, explaining its resistance to reduction to pure graphene.

Contribution

It introduces a detailed computational model of graphite oxide structures and their electronic evolution, aligning well with experimental observations.

Findings

Optimized structures match experimental data

Coverage affects electronic properties significantly

Reduction to pure graphene is inherently difficult

Abstract

Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes well known experimental results. In particular, it explains why it is so difficult to reduce the graphite oxide up to pure graphene. Evolution of the electronic structure of graphite oxide with the coverage change is investigated.