Mechanistic Study on NH<sub>3</sub> Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations

Shunsaku Yasumura

Institute of Industrial Science, The University of Tokyo, Komaba 4-6-1, Meguro, Tokyo 153-8505, Japan
Taisetsu Kato

Institute for Catalysis, Hokkaido University, N-21, W-10, Kita-ku, Sapporo 001-0021, Japan
Yucheng Qian

Institute for Catalysis, Hokkaido University, N-21, W-10, Kita-ku, Sapporo 001-0021, Japan
Takashi Toyao

Institute for Catalysis, Hokkaido University, N-21, W-10, Kita-ku, Sapporo 001-0021, Japan
Ken-ichi Shimizu

Institute for Catalysis, Hokkaido University, N-21, W-10, Kita-ku, Sapporo 001-0021, Japan

書誌事項

権利情報

DOI

The Journal of Physical Chemistry C

The Journal of Physical Chemistry C 128 (31), 12949-12959, 2024-07-25

American Chemical Society (ACS)