Synthesis of the Ti-Silicate Form of BEC Polymorph of B-Zeolite Assisted by Molecular Modeling

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/jp805400u Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html[EN] The K(+) free pure silica form of polymorph C (BEC) of beta-zeolite has been synthesized with a cationic organic structure directing agent (SDA) that was predicted best, out of a series of nine potentials, by means of modeling techniques. On the bases of this synthesis method, the Ti-BEC zeolite has been obtained which owing to the pore topology and dimensions shows a higher epoxidation activity than the Ti-beta-polymorph either with H(2)O(2) or organic peroxides as oxidants.The authors thank the CICYT for financial support (Project MAT 2006-14274-CO2-01). G.S. thanks "Centro de Calculo de la Universidad Politecnica de Valencia" for the use of their computational facilities. M.M. and P.S. thank ITQ for a scholarship. We also thank intramural project CRENATUM.Moliner Marin, M.; Serna Merino, PM.; Cantin Sanz, A.; Sastre Navarro, GI.; Díaz Cabañas, MJ.; Corma Canós, A. (2008). Synthesis of the Ti-Silicate Form of BEC Polymorph of B-Zeolite Assisted by Molecular Modeling. The Journal of Physical Chemistry C. 112(49):19547-19554. https://doi.org/10.1021/jp805400uS19547195541124