Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide.

ABSTRACT: Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning methods, combining on-the-fly acceleration for first-principles molecular dynamics with message-passing neural-network potentials. The first step allows for the rapid sampling of chemical structures with very little prior knowledge required; the second step affords state-of-the-art accuracy and predictive power. We apply the method to the thermal reduction of GO, which we describe in a realistic (ten-nanometre scale) structural model. Our simulations are consistent with recent experimental findings, including X-ray photoelectron spectroscopy (XPS), and help t

SUBMITTER: El-Machachi Z 

PROVIDER: S-EPMC11656143 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature