Thermal decomposition of hydrated graphite oxide: A computational study

TL;DR

This study uses ab initio molecular dynamics to explore the thermal stability and reactions of hydrated graphite oxide, revealing its high heat resilience and potential for membrane cleaning at elevated temperatures.

Contribution

It provides the first microscopic insight into the thermal reactions and stability of hydrated graphite oxide using advanced computational simulations.

Findings

GO withstands temperatures up to ~2500 K before decomposition.

Water and functional groups influence structural swelling and reactions.

GO shows promise for high-temperature membrane cleaning applications.

Abstract

We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water treatment and desalination membranes, is more heat resilient than currently used organic materials. The system we consider to represent important aspects of thermal processes in highly disordered GO is a hydrated GO bilayer in vacuum. Our study provides microscopic insight into reactions involving water and functional epoxy-O and OH-groups bonded to graphene layers, and also describes the swelling of the structure by water vapor pressure at elevated temperatures. We find the system to withstand simulation temperatures up to ${\approx}$2,500 K before the graphitic layers start decomposing, implying the possibility of cleaning biofouling residue from a GO-based membrane by heating in an inert gas atmosphere.