Recent literature indicates Graphene Oxides (GO) to behave favorably in certain catalytic processes, have applications as chemical detectors, and serve as an ideal substrate for hydrogen storage. Unlike more commonly used semimetal and metals, the carbonaceous nature of the graphitic material not only make GO more cost effective but also environmentally friendly.  While of a central theme in many studies, much is still to be learned about the structure of GO.  This work uses ab initio modeling to study the various aspects of proposed structures of GO to investigate the nature of the electronic structure and relative stability of various isomers. We compare available experimental data from the literature with our computationally generated results to better assess the topography of GO.  This work also explores the reactivity of GO towards various molecular systems to gain insight into the viability of GO as a metal-like catalyst.

Graphene oxide: Computational investigation of structure, properties and reactivity

243rd National Meeting (2012)

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