Surface energies of hematite faces and heats of oxygen adsorption: calculations by modified semiempirical interacting bonds method |
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| Authors: | N N Bulgakov and V A Sadykov |
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| Institution: | (1) Federal Scientific Center, Boreskov Institute of Catalysis, 630090 Novosibirsk, Russia |
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| Abstract: | Modified semiempirical Interacting Bonds Method in the slab approximation with due regard for relaxation after free surface formation was used to calculate surface energies and heats of oxygen adsorption for various faces of hematite. The results obtained explained faceting of some faces after high-temperature annealing and formed bases for analysis of the structure sensitivity of CO oxidation reaction catalyzed by oxides with corundum-type structures. |
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| Keywords: | Faces of corundum-type oxides atomic structure semiempirical calculations surface energies heats of oxygen adsorption |
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