Framework Stability and Brønsted Acidity of Isomorphously Substituted Interlayer-Expanded Zeolite COE-4: A Density Functional Theory Study (pages 1700–1707)
Haichao Li, Prof. Dr. Danhong Zhou, Dr. Dongxu Tian, Prof. Dr. Chuan Shi, Dr. Ulrich Müller, Dr. Mathias Feyen, Dr. Bilge Yilmaz, Prof. Dr. Hermann Gies, Prof. Dr. Feng-Shou Xiao, Prof. Dr. Dirk De Vos, Prof. Dr. Toshiyuki Yokoi, Prof. Dr. Takashi Tatsumi, Prof. Dr. Xinhe Bao and Prof. Dr. Weiping Zhang
Version of Record online: 18 MAR 2014 | DOI: 10.1002/cphc.201301033
Calculating exchange: Density functional theory is employed to survey the differences in the structure, stability, and Brønsted-acidic properties at the linker-T active site, in which the tetrahedral silicon is isomorphously substituted by a Fe, B, Ga, or Al atom in the interlayer-expanded zeolite, COE-4. Substitution energy and geometric parameters of T-COE-4 zeolites are discussed in detail, and their relative acid strengths are predicted.