Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels

2021 ◽  
Author(s):  
Peng Zhao ◽  
Masahiro Ehara ◽  
Atsushi Satsuma ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Theoretical Study

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

2020 ◽  
Vol 22 (21) ◽  
pp. 11783-11796
Author(s):  
Bo Zhu ◽  
Masahiro Ehara ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Valence Band ◽  
Theoretical Study ◽  
Oxidation Catalysis ◽  
Propene Oxidation ◽  
Key Factor

This theoretical study elucidated the reaction mechanism of propene oxidation on Pd55 and Rh55 particles and disclosed that d valence band-top energy is a key factor in determining the catalytic activity.

The important role of the Mo–Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study

2014 ◽  
Vol 43 (30) ◽  
pp. 11478-11492 ◽  
Author(s):  
Yue Chen ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Theoretical Study ◽  
Catalytic Synthesis ◽  
Structure And Bonding

The reaction mechanism of catalytic synthesis of benzene from alkynes by the Mo–Mo quintuple bond and the electronic structure and bonding nature of dimetallacyclobutadiene and dimetallabenzyne were studied theoretically.

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

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