Density Functional Theory Study on the Mechanism of Calcium Sulfate Reductive Decomposition by Carbon Monoxide

Industrial & Engineering Chemistry Research ◽

10.1021/ie202203b ◽

2012 ◽

Vol 51 (18) ◽

pp. 6563-6570 ◽

Author(s):

Xuemei Zhang ◽

Xingfu Song ◽

Ze Sun ◽

Ping Li ◽

Jianguo Yu

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Calcium Sulfate ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reductive Decomposition

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Density functional theory study on the mechanism of calcium sulfate reductive decomposition by methane

Fuel ◽

10.1016/j.fuel.2012.09.086 ◽

2013 ◽

Vol 110 ◽

pp. 204-211 ◽

Author(s):

Xuemei Zhang ◽

Xingfu Song ◽

Ze Sun ◽

Ping Li ◽

Jianguo Yu

Keyword(s):

Density Functional Theory ◽

Calcium Sulfate ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Reductive Decomposition

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Density functional theory study of carbon monoxide adsorption on transition metal doped armchair graphene nanoribbon

Materials Today Proceedings ◽

10.1016/j.matpr.2021.11.078 ◽

2021 ◽

Author(s):

R. Deji ◽

Akarsh Verma ◽

Navjot Kaur ◽

B.C. Choudhary ◽

Ramesh K. Sharma

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Monoxide Adsorption ◽

Metal Doped ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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Density Functional Theory Study of the Interaction of Carbon Monoxide with Bimetallic Co−Mn Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp106321s ◽

2010 ◽

Vol 114 (39) ◽

pp. 10508-10514 ◽

Author(s):

Jinli Du ◽

Guangfen Wu ◽

Jinlan Wang

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Interaction of carbon monoxide with bimetallic Co–Pt clusters: A density functional theory study

Computational Materials Science ◽

10.1016/j.commatsci.2012.01.038 ◽

2012 ◽

Vol 58 ◽

pp. 77-86 ◽

Author(s):

Ali Sebetci

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide

Journal of Cluster Science ◽

10.1007/s10876-011-0406-2 ◽

2011 ◽

Vol 22 (3) ◽

pp. 501-511 ◽

Author(s):

Jiazuo Zhang ◽

Guangyan Zhao ◽

Ruizhou Li ◽

Dongyu Hou

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited State ◽

Dependent Density ◽

Hydrogen Bonded

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Oxidation of Carbon Monoxide on Group 11 Metal Atoms: Matrix-Isolation Infrared Spectroscopic and Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp055155d ◽

2006 ◽

Vol 110 (8) ◽

pp. 2655-2662 ◽

Author(s):

Qiang Xu ◽

Ling Jiang

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Atoms ◽

Infrared Spectroscopic ◽

Oxidation Of Carbon Monoxide

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Adsorption of carbon monoxide on Ag(I)-ZSM-5 zeolite: An ab initio density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2012.05.162 ◽

2012 ◽

Vol 258 (24) ◽

pp. 9629-9635 ◽

Author(s):

Zhen-Zhen Qiu ◽

Yang-Xin Yu ◽

Jian-Guo Mi

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of carbon monoxide oxidation on the Cu3Pt(111) alloy surface: Comparison with the reactions on Pt(111) and Cu(111)

The Journal of Chemical Physics ◽

10.1063/1.1395626 ◽

2001 ◽

Vol 115 (11) ◽

pp. 5272-5277 ◽

Author(s):

C. J. Zhang ◽

R. J. Baxter ◽

P. Hu ◽

A. Alavi ◽

M.-H. Lee

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Carbon Monoxide Oxidation ◽

Alloy Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Surface Comparison

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Density functional theory study of Cu-doped BNNT as highly sensitive and selective gas sensor for carbon monoxide

Nanotechnology ◽

10.1088/1361-6528/abc57a ◽

2020 ◽

Vol 32 (7) ◽

pp. 075502

Author(s):

Guohong Fan ◽

Xiaohua Wang ◽

Xianxian Tu ◽

Hong Xu ◽

Qi Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Highly Sensitive

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Density functional theory study of the interaction of carbon monoxide with the second-row transition-metal dimers

Chemical Physics ◽

10.1016/j.chemphys.2008.08.016 ◽

2008 ◽

Vol 354 (1-3) ◽

pp. 32-37 ◽

Author(s):

Ling Jiang ◽

Qiang Xu

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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