Density functional calculations on the effect of sulfur substitution for 2′-hydroxypropyl-p-nitrophenyl phosphate: CO vs. PO bond cleavage

2012 ◽  
Vol 40 ◽  
pp. 99-107 ◽  
Author(s):  
Futing Xia ◽  
Hua Zhu
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Nitrophenyl Phosphate

scholarly journals A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O–O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus

2016 ◽  
Vol 18 (31) ◽  
pp. 21162-21171 ◽  
Author(s):  
Wen-Ge Han Du ◽  
Andreas W. Götz ◽  
Longhua Yang ◽  
Ross C. Walker ◽  
Louis Noodleman
Keyword(s):  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Cleavage ◽  
Thermus Thermophilus ◽  
Broken Symmetry ◽  
Functional Study ◽  
Density Functional Study

The [Fea3, CuB] dinuclear center states along the O–O bond cleavage pathway in ba3 cytochrome c oxidase have been studied using broken-symmetry density functional calculations.

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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