[H937-3pm] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

1:20 PM - 1:30 PM JST(4:20 AM - 4:30 AM UTC)Japanese

[H937-3pm-03] Theoretical analysis of electronic structures and reaction mechanism for NH₃-SCR reaction using binuclear Cu complexes

○Ryusei Morimoto¹, Kanami Sugiyama², Masahiro Higashi³, Hirofumi Sato^2,4 (1. Faculty of Engineering, Kyoto University, 2. Graduate School of Engineering, Kyoto University, 3. Graduate School of Informatics, Nagoya University, 4. Fukui Institute for Fundamental Chemistry, Kyoto University)

Keywords:

DFT,Cu binuclear complex,NH3-SCR,Spin state,Cu-CHA