title: Identification of tert-Butyl Cations in Zeolite H-ZSM-5: Evidence from NMR Spectroscopy and DFT Calculations.
abstract: Experimental evidence for the presence of tert-butyl cations, which are important intermediates in acid-catalyzed heterogeneous reactions, on solid acids has still not been provided to date. By combining density functional theory (DFT) calculations with (1)H/(13)C magic-angle-spinning NMR spectroscopy, the tert-butyl cation was successfully identified on zeolite H-ZSM-5 upon conversion of isobutene by capturing this intermediate with ammonia.
authors.affiliation: Key Laboratory of Advanced Energy Materials Chemistry of the Ministry of Education, Nankai University (P.R. China).
authors.forename: Weili
authors.initials: W
authors.lastname: Dai
authors.affiliation: SINOPEC, Shanghai Research Institute of Petrochemical Technology, Shanghai 201208 (P.R. China).
authors.forename: Chuanming
authors.initials: C
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic Molecular Physics, Wuhan Center for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (P.R. China).
authors.forename: Xianfeng
authors.initials: X
authors.lastname: Yi
authors.affiliation: State Key Laboratory of Magnetic Resonance and Atomic Molecular Physics, Wuhan Center for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (P.R. China).
authors.forename: Anmin
authors.initials: A
authors.lastname: Zheng
authors.affiliation: Key Laboratory of Advanced Energy Materials Chemistry of the Ministry of Education, Nankai University (P.R. China). lild@nankai.edu.cn.|Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071 (P.R. China). lild@nankai.edu.cn.
authors.forename: Landong
authors.initials: L
authors.lastname: Li
authors.affiliation: Key Laboratory of Advanced Energy Materials Chemistry of the Ministry of Education, Nankai University (P.R. China).
authors.forename: Guangjun
authors.initials: G
authors.lastname: Wu
authors.affiliation: Key Laboratory of Advanced Energy Materials Chemistry of the Ministry of Education, Nankai University (P.R. China).|Collaborative Innovation Center of Chemical Science and Engineering, Nankai University, Tianjin 300071 (P.R. China).
authors.forename: Naijia
authors.initials: N
authors.lastname: Guan
authors.affiliation: SINOPEC, Shanghai Research Institute of Petrochemical Technology, Shanghai 201208 (P.R. China). xzk@sinopec.com.
authors.forename: Zaiku
authors.initials: Z
authors.lastname: Xie
authors.affiliation: Institute of Chemical Technology, University of Stuttgart, Stuttgart 70550 (Germany).
authors.forename: Michael
authors.initials: M
authors.lastname: Dyballa
authors.affiliation: Institute of Chemical Technology, University of Stuttgart, Stuttgart 70550 (Germany). michael.hunger@itc.uni-stuttgart.de.
authors.forename: Michael
authors.initials: M
authors.lastname: Hunger
keywords: NMR spectroscopy; adsorption; density functional calculations; heterogeneous catalysis; zeolites