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

Megumi Kayanuma; Mitsuo Shoji; Kenji Furuya; Katsumasa Kamiya; Yuri Aikawa; Masayuki Umemura; Yasuteru Shigeta

doi:10.1021/acs.jpca.9b02345

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

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b02345 ◽

2019 ◽

Vol 123 (26) ◽

pp. 5633-5639 ◽

Cited By ~ 2

Author(s):

Megumi Kayanuma ◽

Mitsuo Shoji ◽

Kenji Furuya ◽

Katsumasa Kamiya ◽

Yuri Aikawa ◽

...

Keyword(s):

Reaction Mechanism ◽

First Principles ◽

Graphene Surface ◽

First Principles Study

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

Chinese Journal of Chemical Engineering ◽

10.1016/j.cjche.2020.11.016 ◽

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

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Insight into the Reaction Mechanism of the Reduction of NO by H2 on the Singly Dispersed Bimetallic Pt(Rh)Co4/Co3O4 Catalysts: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c00308 ◽

2020 ◽

Vol 124 (18) ◽

pp. 9908-9916 ◽

Cited By ~ 1

Author(s):

Xin Jin ◽

Hong Wen ◽

Jing-yao Liu

Keyword(s):

Reaction Mechanism ◽

First Principles ◽

Reduction Of No ◽

First Principles Study ◽

Insight Into

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First-principles study of the magnesiation of olivines: redox reaction mechanism, electrochemical and thermodynamic properties

Journal of Materials Chemistry ◽

10.1039/c2jm31122d ◽

2012 ◽

Vol 22 (27) ◽

pp. 13517 ◽

Cited By ~ 54

Author(s):

Chen Ling ◽

Debasish Banerjee ◽

Wei Song ◽

Minjuan Zhang ◽

Masaki Matsui

Keyword(s):

Reaction Mechanism ◽

Thermodynamic Properties ◽

First Principles ◽

Redox Reaction ◽

First Principles Study

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Halogen-Bond-Based Molecular Self-Assembly on Graphene Surface: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b13060 ◽

2017 ◽

Vol 121 (8) ◽

pp. 4451-4461 ◽

Cited By ~ 8

Author(s):

Shaoze Zhang ◽

Yunxiang Lu ◽

Yuchen Zhang ◽

Changjun Peng ◽

Honglai Liu

Keyword(s):

First Principles ◽

Self Assembly ◽

Halogen Bond ◽

Graphene Surface ◽

First Principles Study

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First principles study of Fenton reaction catalyzed by FeOCl: reaction mechanism and location of active site

Rare Metals ◽

10.1007/s12598-018-1140-9 ◽

2018 ◽

Vol 38 (8) ◽

pp. 783-792 ◽

Cited By ~ 1

Author(s):

Xuan-Xuan Ji ◽

Hai-Feng Wang ◽

Pei-Jun Hu

Keyword(s):

Reaction Mechanism ◽

Active Site ◽

First Principles ◽

Fenton Reaction ◽

First Principles Study

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

Journal of Catalysis ◽

10.1016/j.jcat.2020.08.015 ◽

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

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

RSC Advances ◽

10.1039/c8ra07354f ◽

2018 ◽

Vol 8 (68) ◽

pp. 39039-39046 ◽

Cited By ~ 1

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.

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

The Chemical Record ◽

10.1002/tcr.201800167 ◽

2019 ◽

Vol 19 (4) ◽

pp. 811-816 ◽

Cited By ~ 5

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

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Elucidating the dominant reaction mechanism of methanol-to-olefins conversion in H-SAPO-18: A first-principles study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(18)63064-5 ◽

2018 ◽

Vol 39 (7) ◽

pp. 1272-1279 ◽

Cited By ~ 3

Author(s):

Chuan-Ming Wang ◽

Yang-Dong Wang ◽

Zai-Ku Xie

Keyword(s):

Reaction Mechanism ◽

First Principles ◽

First Principles Study

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01036j ◽

2019 ◽

Vol 21 (30) ◽

pp. 16435-16443 ◽

Cited By ~ 2

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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