Abstract
The detection of methane CH4 is of vital importance to judge the early latent faults of the oil immersed transformer. In this paper, based on density functional theory (DFT), first principles calculation is adopted to investigate the doping process and adsorption of CH4 on intrinsic and Pt-doped ZnO(0 0 1) surfaces. The structural parameters and electronic properties of the two models are calculated in DMol(3 )module of Materials Studio (MS) and the CH4 adsorption energy, electron transfer and density of states (DOS) are analyzed based on the established adsorption systems. It is found that the doping of Pt atom can effectively narrow the band gap of ZnO(0 0 1) thus changing the adsorption process of CH4 on ZnO(0 0 1) surface. The electron transfer between CH4 and intrinsic ZnO(0 0 1) surface is measured to be about 0.121 e(-), whereas it is 0.136 e(-) for Pt-doped ZnO(0 0 1) surface. All theoretical results suggest that Pt-doped ZnO based sensor could be a high-performance sensor for CH4 detection.