[17p-M_123-1~17] 12.2 Characterization and Materials Physics

5:45 PM - 6:00 PM JST(8:45 AM - 9:00 AM UTC)

[17p-M_123-14] First-Principles Investigation of Radiation-Induced Defect Formation Mechanismsin Metal-Organic Framework Cu₃(BTC)₂ Toward Defect Engineering

〇Eiseki Saito¹, Takahiro Yamasaki², Jun Nara³, Yumeng Zheng¹, Kentaro Kinoshita¹ (1.Tokyo Univ. of Sci., 2.Osaka Univ., 3.NIMS.)

Keywords:

Metal Organic Frameworks,first-principles calculation,defect

Metal–organic frameworks (MOFs) are expected to be applied in adsorption, separation, and catalysis because of their large specific surface areas and the freedom of structural design. In addition, defect engineering is important because coordination-unsaturated sites (CUS) in defective MOFs can function as active sites and adsorption sites. In this study, we discuss, using first-principles calculations, a hypothesis that irradiating a MOF containing adsorbed water generates hydronium ions (H₃O⁺) derived from water, and that defect formation proceeds through localized chemical reactions.