Abstract
This paper demonstrates formaldehyde (HCHO) sensing performances of Au and Ag functionalized reduced graphene oxide (RGO) through density functional theory (DFT) computation. The adsorption mechanism has been investigated in terms of changes in structural, energetic, and electronic properties of RGO based complexes upon HCHO adsorption. The simulation results reveal that catalytic activities of noble metal atoms offer HCHO chemisorption with almost 17 and 9 times improvement in adsorption energy and 33 and 11 times improvement in net electron transfer on the respective RGO−Au and RGO−Ag surfaces as compared to those of perfect RGO counterpart. Moreover, the selectivity studies performed against three common Volatile organic compounds (VOCs) indicate that Au and Ag decorated RGO show highest adsorption potentiality towards HCHO molecule.
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