First‐Principles Study of Na‐Ion Battery Performance and Reaction Mechanism of Tin Sulfide as Negative Electrode

2019 ◽  
Vol 19 (4) ◽  
pp. 811-816 ◽  
Author(s):  
Hiroki Kotaka ◽  
Hiroyoshi Momida ◽  
Ayuko Kitajou ◽  
Shigeto Okada ◽  
Tamio Oguchi
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Negative Electrode ◽  
Tin Sulfide ◽  
First Principles Study

scholarly journals Influence of Ti/V Cation-Exchange in Na2Ti3O7 on Na-Ion Negative Electrode Performance: An Insight from First-Principles Study

2020 ◽  
Vol 124 (33) ◽  
pp. 17897-17906
Author(s):  
Chol-Jun Yu ◽  
Suk-Gyong Hwang ◽  
Yong-Chol Pak ◽  
Song-Hyok Choe ◽  
Jin-Song Kim ◽  
...  
Keyword(s):  
Cation Exchange ◽  
First Principles ◽  
Negative Electrode ◽  
Electrode Performance ◽  
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.

Dithiothreitol-assisted polysulfide reduction in the interlayer of lithium–sulfur batteries: a first-principles study

2019 ◽  
Vol 21 (30) ◽  
pp. 16435-16443 ◽  
Author(s):  
Jiaqin Liu ◽  
Mo Li ◽  
Xiaofei Zhang ◽  
Qi Zhang ◽  
Jian Yan ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Theoretical Study ◽  
First Principles Study ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

The reaction mechanism of dithiothreitol-assisted polysulfide reduction in lithium–sulfur batteries was clarified based on systematic theoretical study.

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