Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study

Catalysts ◽

10.3390/catal7010005 ◽

2016 ◽

Vol 7 (12) ◽

pp. 5 ◽

Author(s):

Chunhua Dong ◽

Mingsong Ji ◽

Xinzheng Yang ◽

Jiannian Yao ◽

Hui Chen

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Co2 Reduction ◽

Density Functional Theory Study ◽

Functional Theory

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Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.06.039 ◽

2010 ◽

Vol 495 (1-3) ◽

pp. 33-39 ◽

Author(s):

Dongzhen Sun ◽

Yanyan Zhu ◽

Donghui Wei ◽

Cong Zhang ◽

Wenjing Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Multicomponent Reaction ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Reaction mechanisms for C–N bond coupling from IrAg+, CH4 and NH3: A density functional theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.02.026 ◽

2012 ◽

Vol 988 ◽

pp. 42-47 ◽

Author(s):

Xiufang Hou ◽

Zhiyuan Geng ◽

Yongcheng Wang

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Structures and reaction mechanisms of glycerol dehydration over H-ZSM-5 zeolite: a density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01720e ◽

2011 ◽

Vol 13 (14) ◽

pp. 6462 ◽

Author(s):

Kanokwan Kongpatpanich ◽

Tanin Nanok ◽

Bundet Boekfa ◽

Michael Probst ◽

Jumras Limtrakul

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Zeolite A ◽

Density Functional Theory Study ◽

Functional Theory ◽

Glycerol Dehydration

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Facet-dependent electrocatalysis in the HCOOH synthesis from CO2 reduction on Cu catalyst: a density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2020.146857 ◽

2020 ◽

Vol 527 ◽

pp. 146857

Author(s):

Deok Yeon Jo ◽

Hyung Chul Ham ◽

Kwan-Young Lee

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co2 Reduction ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Density Functional Theory Study on the Reaction Mechanisms of Bis(cyclopentadienyl)magnesium with Hydrogenated and Hydroxylated Si(100)-(2×1) Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp904048d ◽

2009 ◽

Vol 113 (30) ◽

pp. 8791-8794 ◽

Author(s):

Hong-Liang Lu ◽

Shi-Jin Ding ◽

David Wei Zhang

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study

Catalysis Communications ◽

10.1016/j.catcom.2020.106212 ◽

2021 ◽

Vol 149 ◽

pp. 106212

Author(s):

Xuejing Yang ◽

Xuejian Xu ◽

Xiuli Hou ◽

Peng Zhang ◽

Jianli Mi ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Co2 Reduction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electrochemical Catalyst ◽

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Towards developing efficient aminopyridine-based electrochemical catalysts for CO2 reduction. A density functional theory study

Journal of Catalysis ◽

10.1016/j.jcat.2019.03.018 ◽

2019 ◽

Vol 373 ◽

pp. 75-80 ◽

Author(s):

Chiming Wang ◽

Xin Chen ◽

Houhe Pan ◽

Dongdong Qi ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Co2 Reduction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electrochemical Catalysts

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Insights into the reaction mechanisms of methanol decomposition, methanol oxidation and steam reforming of methanol on Cu(111): A density functional theory study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2013.11.048 ◽

2014 ◽

Vol 39 (4) ◽

pp. 1664-1679 ◽

Author(s):

Zhi-Jun Zuo ◽

Le Wang ◽

Pei-De Han ◽

Wei Huang

Keyword(s):

Density Functional Theory ◽

Methanol Oxidation ◽

Steam Reforming ◽

Reaction Mechanisms ◽

Density Functional ◽

Methanol Decomposition ◽

Density Functional Theory Study ◽

Functional Theory ◽

Steam Reforming Of Methanol

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Density functional theory study of CO2 reduction to CH3OH on the surfaces of metal (Cu, Ni, and Mn)-doped carbon nanotubes

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110537 ◽

2021 ◽

pp. 110537

Author(s):

Xuefeng Xu ◽

Hao Yan ◽

Decai Dai ◽

Abdol Ghaffar Ebadi

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Co2 Reduction ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Conversion of Cyclic Xylose into Xylitol on the Ru, Pt, Pd, Ni, and Rh Catalysts: A Density Functional Theory Study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04660h ◽

2021 ◽

Author(s):

Shedrack G. Akpe ◽

Sun Hee Choi ◽

Hyung Chul Ham

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Density Functional ◽

Theoretical Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

Proper Understanding

There is currently no theoretical study on the hydrogenation of xylose to xylitol on a catalyst's surface, limiting proper understanding of the reaction mechanisms and the design of effective catalysts....

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