Catalytic Activity of LaBO3for OER in HClO4Medium: An Approach to the Molecular Orbital Theory

2015 ◽  
Vol 163 (2) ◽  
pp. H81-H88 ◽  
Author(s):  
Shimaa M. Ali ◽  
Yasser M. Abd Al-Rahman
Keyword(s):  
Catalytic Activity ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study of the Hydrogenation of Ethene

2004 ◽  
Vol 57 (7) ◽  
pp. 659 ◽  
Author(s):  
Bun Chan ◽  
Leo Radom
Keyword(s):  
Catalytic Activity ◽  
Ab Initio ◽  
Proton Affinity ◽  
Molecular Orbital ◽  
Catalytic Hydrogenation ◽  
Theoretical Study ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Metal Free ◽  
High Level

Metal-free catalytic hydrogenation of ethene has been examined using high-level [G3(MP2)-RAD] ab initio molecular orbital theory. The dependence of the catalytic activity on the nature of the catalyst Z–X–H has been explored. We find that the catalytic activity is generally greater as Z–X–H becomes more acidic, both for first- and second-row atoms X. Molecules in which X is a second-row atom generally lead to more effective catalysis than the corresponding first-row analogues. The proton affinity at X of Z–X–H also contributes significantly to the catalysis in some cases (e.g. amines).

Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory

1989 ◽  
Author(s):  
Alfred B. Anderson ◽  
Paul Shiller ◽  
Eugene A. Zarate ◽  
Claire A. Tessier-Youngs ◽  
Wiley J. Youngs
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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