[17p-K307-1~15] 9.5 New functional materials and new phenomena

2:45 PM - 3:00 PM JST(5:45 AM - 6:00 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[17p-K307-8] Radiation Degradation Mechanism of the Metal-Organic Framework Cu₃(BTC)₂

〇(M1)Eiseki Saito¹, Takahiro Yamasaki², Koseki Kaito¹, Yumeng Zheng¹, Kentaro Kinoshita¹ (1.Tokyo Univ. of Sci., 2.Osaka Univ.)

Keywords:

Metal Organic Frameworks,first-principles calculation

Composite materials of MOFs and ionic liquids (ILs) exhibit high water resistance and mechanical strength, but their interactions remain insufficiently understood. In this study, we introduced water and hydronium ions into Cu3(BTC)2 and analyzed structural changes and energy using first-principles calculations. The results suggest that hydronium ions, generated by water radiolysis, react with Cu sites, accelerating the degradation of radiation resistance.