Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

2015 ◽  
Vol 17 (44) ◽  
pp. 29764-29775 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
André Grand ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Electric Charge ◽  
Density Functional ◽  
Catalytic Site ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Local Reactivity ◽  
Spin Polarized ◽  
Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

scholarly journals A new approach to compute atomic electrophilicity index in terms of Gordy’s electronegativity

2020 ◽  
pp. 174751982093727 ◽  
Author(s):  
Poonam Yadav ◽  
Hiteshi Tandon ◽  
Babita Malik ◽  
Tanmoy Chakraborty
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Related Phenomenon ◽  
Electrophilicity Index ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
New Approach ◽  
Standard Scale ◽  
Wide Range ◽  
Reactivity Descriptor

Electrophilicity index is a well-known Conceptual Density Functional Theory–based reactivity descriptor to explain a wide range of physicochemical behaviours. In the present work, an attempt is made to evaluate a new electrophilicity index scale in terms of nucleophilicity index relying on Gordy’s electronegativity scale. The computation is performed for 103 elements of the periodic table invoking regression analysis. The new set of electrophilicity index satisfies the sine qua non of a standard scale. Electrophilicity Equalization Principle is also validated by our computed data. It is put forward that the new scale will be useful in understanding various physicochemical properties and related phenomenon.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

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