Sensing properties of propylene oxide on Pt and Pd doped graphene sheets: A DFT Investigation

Abstract

The adsorption and detection of propylene oxide (PO), which is a volatile organic compound produced on a large scale industrially and used in polymerization reactions, is an important issue. In this study, the adsorption of propylene oxide on the metal-doped graphene sheets were investigated by periodical Density Functional Theory calculations. The HSEH1PBE (HSE06) hybrid method was used for theoretical calculations. It has been deter-mined that Pt-doped and Pd-doped graphene structures give adsorption energy values of -78.6 and -75.4 kJ/ mol, respectively. The sensors have been evaluated in terms of work function (phi) showing that each can be described as an phi-type gas sensor. In addition, it has been revealed that periodical theoretical calculations utilized in this study give more accurate results than calculations made with the GGA-PBE method. As a result, it has been determined that Pt-doped and Pd-doped graphene sheets are effective for PO adsorption, Pt-doped graphene layer can be used as an electronic sensor for PO, whereas Pd-graphene layer cannot be used.