Computational studies of solid oxidation catalysts

Journal Article · Thu Oct 04 00:00:00 EDT 1990 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100383a028· OSTI ID:5453614

Catlow, C R.A.; Thomas, J M ^[1]; Jackson, R A ^[2]

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1. The Royal Institution, London (England)
2. Univ. of Keele, Staffordshire (England)

The authors summarize the role of computational techniques in modeling the defect and electronic properties of oxides that are currently, or may in future be, used as oxidation catalysts. The formation and migration of defects can be accurately modeled, as can the segregation of defects to surfaces. The authors also demonstrate the ability modeling techniques to calculate solution and redox energies in doped and oxidized catalysts. Special attention is focused on oxides possessing the rock-salt, perovskite, or pyrochlore structures, and quantitative data are presented on the following systems: (a) MgO doped with Li{sub 2}O and CaO doped with either Na{sub 2}O or La{sub 2}O{sub 3}, all three of which are proven oxidation catalysts; (b) SrTiO{sub 3} and BaTiO{sub 3} doped with a trivalent cation M{sup 3+} (M = La, Nd, Eu, Y, Fe, Mn, or Al); and (c) Y{sub 2}X{sub 2}O{sub 7} and Gd{sub 2}X{sub 2}O{sub 7} (X = Zr or Ti).

• OSTI ID: 5453614
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 94:20; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
02 PETROLEUM
CATALYSTS
DEFECTS
ELECTRONIC STRUCTURE
CALCIUM OXIDES
CALCULATION METHODS
DOPED MATERIALS
GADOLINIUM
MAGNESIUM OXIDES
STRONTIUM OXIDES
TITANIUM OXIDES
ALKALINE EARTH METAL COMPOUNDS
CALCIUM COMPOUNDS
CHALCOGENIDES
ELEMENTS
MAGNESIUM COMPOUNDS
MATERIALS
METALS
OXIDES
OXYGEN COMPOUNDS
RARE EARTHS
STRONTIUM COMPOUNDS
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
010408* - Coal
Lignite
& Peat- C1 Processes- (1987-)
020400 - Petroleum- Processing