DFT study on the adsorption and sensing properties of dissolved gases (H2, CO and CH4) in transformer oil on PdO-doped In2O3 (1 1 0) surfaces

Abstract

Density functional theory (DFT) was used to explore the adsorption and sensing behaviors of H2, CO, and CH4 on PdO-doped In2O3 (110) surfaces. Adsorption energy, adsorption distance, transferred charge, band structure, density of states (DOS), deformation charge density (DCD), and desorption time are calculated and analyzed for each gas. The results show that PdO-In2O3 can be used as a low power consumption gas-sensitive sensor for H2 detection as well as a CO solid adsorbent. The findings of this study give theoretical support for improving In2O3 gas sensors in dissolved gas analysis (DGA).