The surface of graphene oxide (GO) with different oxidation levels is widely used in gas sensing applications. 1,1-Dimethylhydrazine (unsymmetrical dimethylhydrazine, UDMH) as a highly toxic and volatile pollution gas has long been investigated and discussed. The research reported here examined the stable structure of GO surface by first principles calculation. Furthermore, the adsorption mechanism of UDMH on the stable GO surface was explored and the optimal adsorption distance and upper limit of adsorption quantity were determined with their adsorption energy calculated. The results reveal that the hydroxyl group on GO did a great service to the UDMH adsorption and the UDMH tends to approach GO from the direction of -NH2, with distance being 2.9 Å.
Keywords: 1,1-Dimethylhydrazine; Adsorption energy; Density functional theory; First principles calculation; Graphene oxide; Physical adsorption.
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.