Generation of acidic sites in Al, Ga, In salts of molybdenum and tungsten Keggin-type heteropolyacids. DFT modeling and catalytic tests

Tokarz-Sobieraj R; Grybos R; Filek U; Micek-Ilnicka A; Niemiec P; Kirpsza A; Witko M

Catalysis Today, Vol.257, 72-79, 2015

DOI10.1016/j.cattod.2015.03.005 Export Citation

Generation of acidic sites in Al, Ga, In salts of molybdenum and tungsten Keggin-type heteropolyacids. DFT modeling and catalytic tests

Tokarz-Sobieraj R, Grybos R, Filek U, Micek-Ilnicka A, Niemiec P, Kirpsza A, Witko M

The catalytic properties, both redox and acidic, of 12-tungsto- and 12-molybdo-phosphoric Al3+, Ga3+, In3+ salts were studied. As a model reaction the gas phase ethanol conversion was used. On different sites (redox and acidic) various products are obtained (acetaldehyde and diethyl ether/ethylene respectively). Catalytic activity of MePW and MePMo salts was theoretically predicted, using both periodic and cluster models. Performed experiments confirm the theoretical prediction concerning the influence of addenda atoms (W and Mo) and various counter-cations (Al3+, Ga3+, In3+) on the catalytic properties of studied systems. (C) 2015 Elsevier B.V. All rights reserved.

Keywords:Aluminum;Gallium;Indium heteropolyacids salts;DFT calculations;Ethanol conversion