Density Functional Calculations for Modeling the Active Site of Nickel−Iron Hydrogenases. 2. Predictions for the Unready and Ready States and the Corresponding Activation Processes

2002 ◽  
Vol 41 (17) ◽  
pp. 4424-4434 ◽  
Author(s):  
Christian Stadler ◽  
Antonio L. de Lacey ◽  
Yael Montet ◽  
Anne Volbeda ◽  
Juan C. Fontecilla-Camps ◽  
...  
Keyword(s):  
Active Site ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Nickel Iron

Density Functional Calculations for Modeling the Oxidized States of the Active Site of Nickel−Iron Hydrogenases. 1. Verification of the Method with Paramagnetic Ni and Co Complexes

2002 ◽  
Vol 41 (17) ◽  
pp. 4417-4423 ◽  
Author(s):  
Christian Stadler ◽  
Antonio L. de Lacey ◽  
Belén Hernández ◽  
Víctor M. Fernández ◽  
Jose C. Conesa
Keyword(s):  
Active Site ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Nickel Iron

Intermediates in P450 catalysis

2005 ◽  
Vol 363 (1829) ◽  
pp. 793-806 ◽  
Author(s):  
Thomas L Poulos
Keyword(s):  
Oxygen Atom ◽  
Active Site ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Cytochromes P450 ◽  
Catalytic Cycle ◽  
Nuclear Resonance ◽  
Heme Group ◽  
Electron Paramagnetic

Cytochromes P450 catalyse the insertion of one O 2 -derived oxygen atom in unactivated C–H bonds, and as such, are potent oxidants. A significant amount is known about the P450 catalytic cycle owing partly to the single heme group at the active site that provides spectroscopic handles in tracking various intermediates. A sophisticated array of electron paramagnetic, electron double nuclear resonance, and more traditional absorption spectroscopies have been able to identify key intermediates, while crystallography has defined the structure of the substrate-free, -bound, and oxy-complexes. What has remained elusive is the Fe(IV)=O intermediate, thought to be the active hydroxylating agent. Here, theory and especially density functional calculations have provided valuable insights.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 312 ◽  
Author(s):  
Antonella Glisenti ◽  
Andrea Vittadini
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
High Concentrations ◽  
3D Impurities

The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.

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