A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO2 supported Pd catalyst in direct synthesis of H2O2

2020 ◽  
Author(s):  
Zihao Yao ◽  
JinYan Zhao ◽  
Chenxia Zhao ◽  
Shengwei Deng ◽  
Guilin Zhuang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Direct Synthesis ◽  
Pd Catalyst ◽  
First Principles Study ◽  
Supported Pd

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.

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

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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