Dissociative Adsorption of Nitric Oxide on Fullerene Functionalized with a Scandium Metal Atom: A Quantum Chemical Study

2011 ◽  
Vol 115 (24) ◽  
pp. 12054-12063 ◽  
Author(s):  
Zabiollah Bolboli Nojini ◽  
Sepideh Samiee
Keyword(s):  
Nitric Oxide ◽  
Metal Atom ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Adsorption

Mechanism for N2O Generation in Bacterial Nitric Oxide Reductase: A Quantum Chemical Study

Biochemistry ◽  
2012 ◽  
Vol 51 (25) ◽  
pp. 5173-5186 ◽  
Author(s):  
Margareta R. A. Blomberg ◽  
Per E. M. Siegbahn
Keyword(s):  
Nitric Oxide ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nitric Oxide Reductase

Reduction of Nitric Oxide over Rutile-supported Cu Surfaces: A Quantum Chemical Study

2005 ◽  
Vol 23 (11) ◽  
pp. 1479-1482
Author(s):  
Kai Tan ◽  
Meng-Hai Lin ◽  
Nan-Qin Wang ◽  
Qian-Er Zhang
Keyword(s):  
Nitric Oxide ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Quantum Chemical Study of Trimolecular Reaction Mechanism between Nitric Oxide and Oxygen in the Gas Phase

2009 ◽  
Vol 113 (32) ◽  
pp. 9092-9101 ◽  
Author(s):  
Oleg B. Gadzhiev ◽  
Stanislav K. Ignatov ◽  
Alexei G. Razuvaev ◽  
Artëm E. Masunov
Keyword(s):  
Nitric Oxide ◽  
Reaction Mechanism ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A quantum chemical study of butene reactions on molybdate catalysts

1980 ◽  
Vol 45 (10) ◽  
pp. 2589-2604 ◽  
Author(s):  
Stanislav Beran ◽  
Pavel Jírů ◽  
Blanka Wichterlová
Keyword(s):  
Double Bond ◽  
Oxidation State ◽  
Metal Atom ◽  
Electron Acceptor ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Active Centers ◽  
Double Bond Isomerization ◽  
Adsorption Complexes

Both the EHT and IEHT methods were used in the study of interaction of various butene forms with models of catalytic active centers (Mo-O-metal), in which the Mo atom is in its +4 or +6 oxidation state and is tetrahedrally or octahedrally coordinated. The influence of an additional metal atom incorporated in the molybdate lattice was also studied. The results suggest that the interaction of all butene forms with the studied models of catalytic surface centers leads to the formation of stable adsorption complexes and that the butene molecule thus chemisorbed can undergo a direct cis-trans or a double-bond isomerization. It is shown that the probability of occurrence of both these reactions depends strongly on the symmetry of the surface center of the catalyst, on the valence of the Mo atom, and increases with the electron acceptor capability of the additional metal.

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