Pt, Pd and Au decorated reduced graphene oxide: Sensing properties for phenol gas detection at room temperature

The adsorbent and sensor properties of metal decorated (Pt, Au and Pd) reduced graphene oxide (rGO) structures for phenol gas were investigated using Density Functional Theory (DFT) method with WB97XD formalism. The NBO charge values suggest the occurrence of charge transfer from the phenol molecule to the rGO structures. After the adsorption of phenol, the HOMO-LUMO gap values of the Pt-decorated rGO structure were observed to decrease, while the work function values of the Pt-decorated rGO structure were found to increase. The recovery time for phenol molecule on the Pt-rGO structure was determined to be 0.0019 seconds. These results imply that the Pt-decorated rGO structure can function as a work function sensor in addition to an electronic sensor for phenol gas molecule. [Display omitted] •The pristine rGO and metal (Pt, Au, and Pd) decorated rGO structures can be utilized as potential phenol adsorbents.•The ΔH and ΔG values for phenol molecule on the Au-rGO structure were determined to be −1.53 eV and −0.95 eV, respectively.•Pt-rGO structure exhibits both electronic and work function sensor characteristics towards phenol molecules.