Presentation Information
[24p-12J-7]Modulation of Molecular Adsorption Properties of Zirconia Nanoparticles: A Density Functional Tight Binding Theory Study
〇(DC)Kexin Chen1, Aulia Sukma Hutama2, Keisuke Kameda1, Sergei Manzhos1, Manabu Ihara1 (1.Tokyo Tech, 2.Gadjah Mada Univ.)
Keywords:
nanoparticle,adsorption,computation
Zirconia-based materials find extensive applications in solid oxide fuel cells. The interaction between zirconia surfaces and gas molecules plays a crucial role in these applications. Nanomaterials provide a promising strategy to modulate surface properties effectively. We investigate adsorption properties of cubic ZrO2 nanoparticles (NPs) to understand nanosizing effects of surface adsorption properties with the help of electronic structure-level insight. The semiempirical density functional-based tight-binding (DFTB) computational method is adopted to strike a balance between computational cost and accuracy. The band structure of the NPs, which proves sensitive to oxygen deficiencies, exerts a significant influence on gas adsorption behavior. Through computational analyses conducted at varying scales for NPs, a diminishing trend in surface adsorption activity as the size increases has been identified, which suggests a good potential of optimizing and adjusting the surface properties.