摘要
Abstract
A first-principles plane-wave pseudopotential method was used to investigate the Oxygen Storage/Re-lease Properties of a new type of modified catalytic materials-Gd doped CeO2 for applications in the Solid oxide fuel cells.A comparative study was carried out using three differently doped materials, Ce1-x Gdx O2 ( x =0, 0.10, 0.15.The effects of doped element Gd on ceria 111 surface.Such as electronic structure, crystal struc-ture, formation of oxygen defect, and surface carbon deposition were studied.The energies of oxygen defect for-mation and adsorption on graphene surface under different doping ratios were obtained through calculation.The results indicate that the energy of oxygen defect formation decreased with the doping ratio increasing, while the energy of the crystal surface adsorbing graphene increases with the increase in doping ratio.While the energy of adsorption on graphene surface increase with the increase in doping ratio.According to the variation in the elec-tronic and atomic structures before and after the doping Gd, the doping caused the distortion and contraction of crystal surface structure.Resulting in the efficient activation of surface oxygen atoms.Simultaneously, the Gd-doped catalytic materials effectively restrained the surface carbon deposition, as explained by the principle of chemical equilibrium.Thus, Gd-doped CeO2 materials are advantageous as an electrolyte in solid oxide fuel cells.关键词
Gd掺杂CeO2/表面储释氧能力/第一性原理Key words
Gd doped CeO2/Surface oxygen storage/release capacity/First principles分类
数理科学
