Materials Research Meeting 2021

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Oral Session

F. Zero Emission Technologies » [F-5] Design of Heterogeneous Catalysis

[F5-O2] Slot 02

Mon. Dec 13, 2021 1:30 PM - 5:00 PM Room L (G311)

Chair: Katsutoshi Sato (Kyoto University), Hiroyuki Asakura (Kyoto University), Kenichi Shimizu (Institute for Catalysis, Hokkaido University)

3:00 PM - 3:25 PM

[F5-O2-05 (Symposium Invited)] Frontier Molecular Orbital Theory Approach to Understand Molecular Adsorption on TiO2 Surfaces

*Takashi Kamachi1,5, Nobutsugu Hamamoto1, Toshinobu Tatsumi1, Takashi Toyao2,5, Yoyo Hinuma3, Zen Maeno2, Satoru Takakusagi2, Shinya Furukawa2,5, Ichigaku Takigawa4, Ken-ichi Shimizu2,5 (1. Fukuoka Inst. of Tech. (Japan), 2. Hokkaido Univ. (Japan), 3. AIST (Japan), 4. RIKEN (Japan), 5. ESICB Kyoto Univ.(Japan))

Keywords:molecular adsorption, catalyst informatics, DFT calculations, TiO2

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