Two-Phase Reaction Mechanism for Fluorination and Defluorination in Fluoride-Shuttle Batteries: A First-Principles Study.

Haruyama, Jun; Okazaki, Ken-Ichi; Morita, Yoshiyuki; Nakamoto, Hirofumi; Matsubara, Eiichiro; Ikeshoji, Tamio; Otani, Minoru.

Haruyama J; Institute for Solid State Physics , The University of Tokyo , 5-1-5 Kashiwanoha , Kashiwa , Chiba 277-8581 , Japan.
Okazaki KI; Office of Society-Academia Collaboration for Innovation , Kyoto University , Gokasho, Uji Kyoto 611-0011 , Japan.
Morita Y; Innovative Research Excellence , Honda R&D Co., Ltd. , 4630 Oaza Shimo-Takanezawa , Haga, Tochigi 321-3393 , Japan.
Nakamoto H; Advanced Material Engineering Division , Toyota Motor Corporation , 1200 Mishuku , Susono , Shizuoka 410-1193 , Japan.
Matsubara E; Department of Materials Science and Engineering , Kyoto University , Sakyo-ku , Kyoto 606-8501 , Japan.
Ikeshoji T; Mathematics for Advanced Materials Open Innovation Laboratory (MathAM-OIL), National Institute of Advanced Industrial Science and Technology (AIST), c/o Advanced Institute for Materials Research (AIMR) , Tohoku University , Sendai 980-8577 , Japan.
Otani M; Research Center for Computational Design of Advanced Functional Materials (CD-FMat) , National Institute of Advanced Industrial Science and Technology (AIST) , 1-1-1 Umezono , Tsukuba , Ibaraki 305-8568 , Japan.

ACS Appl Mater Interfaces ; 12(1): 428-435, 2020 Jan 08.

Article en En | MEDLINE | ID: mdl-31830786