Theoretical investigation of the oxygen bond dissociation energies in graphene oxide

Abstract

The theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ascending order starting from hydroxyl group above or below the graphene sheet, one of the epoxy bridge bonds, phenolic, OH of carboxylic acid, hydroxyl groups on the terminals, and the hardest to break carboxylic groups. The break of carboxylic group starts on their OH part rather than C=O part.