@article{fc2c994b9b7f4da4800f984ac4cac445,
title = "Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite",
abstract = "An extensive theoretical study has been carried out to determine barriers for the proton exchange reactions of C2-C4 alkanes in ZSM-5. It was found that cluster size and cavity structure are very important for predicting this barrier. A decrement of up to 20 kcal/mol was observed when employing the periodic model instead of using the small cluster model. Effects of basis set quality and electron correlation to the activation energy are positive and in combination could contribute up to 8 kcal/mol. An extrapolation scheme for estimating the reaction barrier that takes into account effects of cluster size, basis set quality, and electron correlation has been proposed. The regioselectivity and the chain length were discussed.",
keywords = "Activation barrier, Density functional theory, Proton exchange, ZSM-5 zeolite",
author = "Kanjarat Sukrat and Daniel Tunega and Aquino, {Adelia J.A.} and Hans Lischka and Vudhichai Parasuk",
note = "Funding Information: Thanks to the Office of the Higher Education Commission, Ministry of Education, Thailand for supporting Ms. Kanjarat Sukrat under the program “Strategic Scholarships for Frontier Research Network for the Joint Ph.D. Program Thai Doctoral degree.” Special thanks to the Radchadapisek Sompot Endowment grants of Chulalongkorn University, The National Research University Project of CHE, and the Ratchadapisek Somphot Endowment Fund (AM1078I). The authors are also grateful to the Computational Chemistry Unit Cell, Faculty of Science, Chulalongkorn University, the Institute for Theoretical Chemistry, University of Vienna, the Vienna Scientific Cluster (VSC-1, project No. 70055), and to National Electronics and Computer Technology Center (NECTEC), Thailand, for providing research facilities, software packages, and computing times. The authors are finally grateful for financial support from the Austrian Sciences Fund (project P20893-N19), and the German Research Foundation (DFG), priority program SPP 1315, projects No. GE 1676/1-1 and SCHA849/8-1. Support was also provided by the Robert A. Welch Foundation under Grant No. D-0005.",
year = "2012",
month = jun,
doi = "10.1007/s00214-012-1232-9",
language = "English",
volume = "131",
pages = "1--12",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
number = "6",
}