Non-empirical calculations of adsorbability of paired Lewis acid sites of alumina |
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| Authors: | V. M. Zelenkovskii P. P. Mardilovich G. M. Zhidomirov |
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| Affiliation: | (1) Institute of Physical and Organic Chemistry, Minsk, USSR;(2) Institute of Catalysis, 630090 Novosibirsk, USSR |
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| Abstract: | The non-empirical LCAO SCF MO method on the STO-3G basis was applied to calculate adsorption of H2O, NH3 and CO molecules on paired Lewis acid sites (LAS) of alumina formed as a result of the removal of the OH groups which are common for two aluminium atoms.
                    ,     STO-3G,      H2O, NH3, CO    ( ) Al2O3,     OH. , H2O, NH3, CO .
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