Quantum Mechanical Investigations on the Insertion Compounds of Early Transition Metal Oxides

Author(s):  
F. Corà ◽  
C.R.A. Catlow
1996 ◽  
Vol 453 ◽  
Author(s):  
M. J. Geselbracht ◽  
R. J. Scarola ◽  
D. Ingram ◽  
C. Green ◽  
J. H. Caldwell

AbstractMolten salts have traditionally been used as recrystallizing solvents for the crystal growth of mixed metal oxides. In recent years, many examples of the direct preparation of mixed metal oxides from molten salt solutions have been reported. We have been exploring the use of chloride melts as a reaction media to prepare complex early transition metal oxides. Specific examples of new synthetic routes to interesting titanates and niobates will be presented. In one case, we have prepared a series of layered niobate perovskite solid acids from molten salts at temperatures well below those traditionally used in solid state syntheses. In the second case, we have discovered a new synthetic route to a poorly characterized reduced calcium titanate that is otherwise very difficult to make. The synthesis and characterization of these two classes of compounds will be described.


Author(s):  
Isuru R. Ariyarathna ◽  
Evangelos Miliordos

Calculations on the ZrO+/NbO+ (bare and ligated) + H2S/H2O/CH4 reactions show that H–S is easily activated with either oxo or oxyl ZrO+/NbO+, O–H bears larger barriers for both, and C–H is readily activated only with the oxyl form.


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