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

2019 ◽  
Vol 12 (1) ◽  
pp. 428-435 ◽  
Author(s):  
Jun Haruyama ◽  
Ken-ichi Okazaki ◽  
Yoshiyuki Morita ◽  
Hirofumi Nakamoto ◽  
Eiichiro Matsubara ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Phase Reaction ◽  
Two Phase ◽  
First Principles Study

First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

2019 ◽  
Vol 123 (26) ◽  
pp. 5633-5639 ◽  
Author(s):  
Megumi Kayanuma ◽  
Mitsuo Shoji ◽  
Kenji Furuya ◽  
Katsumasa Kamiya ◽  
Yuri Aikawa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Graphene Surface ◽  
First Principles Study

scholarly journals Investigation of the reaction mechanism of the hydrodeoxygenation of propionic acid over a Rh(1 1 1) surface: A first principles study

2020 ◽  
Vol 391 ◽  
pp. 98-110
Author(s):  
Wenqiang Yang ◽  
Rajadurai Vijay Solomon ◽  
Osman Mamun ◽  
Jesse Q. Bond ◽  
Andreas Heyden
Keyword(s):  
Reaction Mechanism ◽  
Propionic Acid ◽  
First Principles ◽  
First Principles Study

scholarly journals Overall reaction mechanism for a full atomic layer deposition cycle of W films on TiN surfaces: first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (68) ◽  
pp. 39039-39046 ◽  
Author(s):  
Hwanyeol Park ◽  
Sungwoo Lee ◽  
Ho Jun Kim ◽  
Daekwang Woo ◽  
Jong Myeong Lee ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Atomic Layer Deposition ◽  
First Principles ◽  
Dft Calculation ◽  
Atomic Layer ◽  
Deposition Cycle ◽  
Atomic Layer Deposition Cycle ◽  
First Principles Study ◽  
Layer Deposition ◽  
Dissociative Reactions

We investigated the overall ALD reaction mechanism for W deposition on TiN surfaces based on DFT calculation as well as the detailed dissociative reactions of WF6.

Two-phase reaction mechanism during chemical lithium insertion into α-MoO3

Ionics ◽  
2007 ◽  
Vol 13 (1) ◽  
pp. 3-8 ◽  
Author(s):  
A. M. Hashem ◽  
M. H. Askar ◽  
M. Winter ◽  
J. H. Albering ◽  
J. O. Besenhard
Keyword(s):  
Reaction Mechanism ◽  
Phase Reaction ◽  
Lithium Insertion ◽  
Two Phase
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