0133628 - FZU-D 20010428 RIV NL eng J - Journal Article
Payne, M. C. - Hyťha, Marek - Štich, I. - Gale, J. D. - Terakura, K.
First principles calculation of the free energy barrier for the raction of methanol in a zeolite catalyst.
Microporous and Mesoporous Materials. Roč. 48, - (2001), s. 375-381. ISSN 1387-1811. E-ISSN 1873-3093
Institutional research plan: CEZ:AV0Z1010914
Keywords : first principles * zeolite * catalysis * density functional theory
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 2.497, year: 2001

A fully ab initio calculation of the free energy barrier to hte formation of dimethyl ether (DME) from methanol has been performed. It is found that the entropy of the system varies considerably along the reaction path and that the conversion of methanol fo DME is entropically driven.
Permanent Link: http://hdl.handle.net/11104/0031591