scholarly journals Quantum‐Chemical Study of the FeNCN Conversion‐Reaction Mechanism in Lithium‐ and Sodium‐Ion Batteries

2020 ◽  
Vol 132 (9) ◽  
pp. 3747-3752 ◽  
Author(s):  
Kaixuan Chen ◽  
Marcus Fehse ◽  
Angelica Laurita ◽  
Jeethu Jiju Arayamparambil ◽  
Moulay Tahar Sougrati ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Conversion Reaction

scholarly journals Quantum‐Chemical Study of the FeNCN Conversion‐Reaction Mechanism in Lithium‐ and Sodium‐Ion Batteries

2020 ◽  
Vol 59 (9) ◽  
pp. 3718-3723 ◽  
Author(s):  
Kaixuan Chen ◽  
Marcus Fehse ◽  
Angelica Laurita ◽  
Jeethu Jiju Arayamparambil ◽  
Moulay Tahar Sougrati ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Conversion Reaction

Additive effect of fluoroethylene and difluoroethylene carbonates for the solid electrolyte interphase film formation in sodium-ion batteries: a quantum chemical study

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 65232-65242 ◽  
Author(s):  
Uppula Purushotham ◽  
Norio Takenaka ◽  
Masataka Nagaoka
Keyword(s):  
Solid Electrolyte ◽  
Quantum Chemical ◽  
Activation Barrier ◽  
Film Formation ◽  
Solid Electrolyte Interphase ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Mechanism Study

To reveal the FEC–DFEC mystery, the reduction decomposition mechanism study of Na+–PC, Na+–FEC and Na+–DFEC complexes is carried out by using DFT. This study concludes that the higher activation barrier and absence of NaF complexes make DFEC futile.

AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

2009 ◽  
Vol 50 (1) ◽  
pp. 27-33 ◽  
Author(s):  
E. Yu. Larionova ◽  
N. M. Vitkovskaya ◽  
V. B. Kobychev ◽  
N. V. Kaempf ◽  
A. D. Skitnevskaya ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Ion Formation ◽  
Dmso System

Quantum chemical study of the reaction mechanism of ozone and methane with fluorine and chlorine atoms

2002 ◽  
Vol 87 (5) ◽  
pp. 288-292 ◽  
Author(s):  
Lai-Cai Li ◽  
Jing Wang ◽  
Xin Wang ◽  
An-Min Tian ◽  
Ning-Bew Wong
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chlorine Atoms

Quantum Chemical Study on the Reaction Mechanism of Fast SCR Catalyzed by ZSM-5 Doped with Mn/Co–Al/Ce

2019 ◽  
Vol 44 (6) ◽  
pp. 5549-5557
Author(s):  
Zhengcheng Wen ◽  
Shengji Li ◽  
Heping Li ◽  
Yuan Li ◽  
Guangqin Wang
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Fast Scr

scholarly journals Quantum Chemical Study on the Reaction Mechanism of Ozone with Fluorine Atoms

2002 ◽  
Vol 18 (01) ◽  
pp. 59-61
Author(s):  
Li Lai-Cai ◽  
◽  
Zhou Hong-Ping ◽  
Tian An-Min
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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