Vibrational Spectrum and Structure of CoO6: A Model Compound for Molecular Oxygen Reversible Binding on Cobalt Oxides and Salts; A Combined IR Matrix Isolation and Theoretical Study

2011 ◽  
Vol 115 (32) ◽  
pp. 9014-9021 ◽  
Author(s):  
Asma Marzouk ◽  
Delphine Danset ◽  
Ming Fei Zhou ◽  
Yu Gong ◽  
Mohammad E. Alikhani ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Molecular Oxygen ◽  
Model Compound ◽  
Theoretical Study ◽  
Matrix Isolation ◽  
Cobalt Oxides ◽  
Reversible Binding

scholarly journals Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 197
Author(s):  
Si-Mei Fu ◽  
Yue Zhao ◽  
Jiang-Tao Liu ◽  
Wen-Sheng Liang ◽  
Gang-Sen Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Valence State ◽  
Energy Barrier ◽  
Density Functional ◽  
Model Compound ◽  
Theoretical Study ◽  
Cobalt Oxides ◽  
State Change ◽  
Pyrolysis Process ◽  
Functional Theory

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

Vibrational spectrum of the acetone-water complex: a matrix isolation FTIR and theoretical study

1993 ◽  
Vol 97 (17) ◽  
pp. 4320-4325 ◽  
Author(s):  
Xiaokui K. Zhang ◽  
Errol G. Lewars ◽  
Raymond E. March ◽  
J. Mark Parnis
Keyword(s):  
Vibrational Spectrum ◽  
Theoretical Study ◽  
Matrix Isolation ◽  
Water Complex ◽  
Acetone Water

A STUDY OF REVERSIBLE BINDING OF MOLECULAR OXYGEN TO COBALT(II) OCTAETHYLPORPHYRIN BY57Co MÖSSBAUER EMISSION SPECTROSCOPY

1978 ◽  
Vol 7 (4) ◽  
pp. 353-356 ◽  
Author(s):  
Hiroshi Sakai ◽  
Yutaka Maeda ◽  
Hisanobu Ogoshi ◽  
Hiroshi Sugimoto ◽  
Zen-ichi Yoshida
Keyword(s):  
Molecular Oxygen ◽  
Emission Spectroscopy ◽  
Reversible Binding

Matrix isolation and theoretical study of the photochemical reactions of C2H3Br and 1,2-C2H2Br2 with CrO2Cl2

2006 ◽  
Vol 326 (2-3) ◽  
pp. 349-355 ◽  
Author(s):  
Christine E. Lemon ◽  
Nicola Goldberg ◽  
Evan T. Klein-Riffle ◽  
Jon K. Kronberg ◽  
Bruce S. Ault
Keyword(s):  
Theoretical Study ◽  
Matrix Isolation ◽  
Photochemical Reactions

The Ni + O2reaction: A combined IR matrix isolation and theoretical study of the formation and structure of NiO2

2006 ◽  
Vol 8 (4) ◽  
pp. 448-455 ◽  
Author(s):  
Fayçal Allouti ◽  
Laurent Manceron ◽  
Mohammad Esmaïl Alikhani
Keyword(s):  
Theoretical Study ◽  
Matrix Isolation
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