Bridging Hydroxyl Groups in Faujasite:  Periodic vs Cluster Density Functional Calculations

1999 ◽  
Vol 103 (19) ◽  
pp. 3772-3777 ◽  
Author(s):  
Jörg-Rüdiger Hill ◽  
Clive M. Freeman ◽  
Bernard Delley
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hydroxyl Groups ◽  
Cluster Density

Infrared Characterization of Hydroxyl Groups on MgO:  A Periodic and Cluster Density Functional Theory Study

2007 ◽  
Vol 129 (20) ◽  
pp. 6442-6452 ◽  
Author(s):  
Céline Chizallet ◽  
Guylène Costentin ◽  
Michel Che ◽  
Françoise Delbecq ◽  
Philippe Sautet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydroxyl Groups ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Cluster Density

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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