Počet záznamov: 1
Competition of secondary versus tertiary carbenium routes for the type B isomerization of alkenes over acid zeolites quantified by ab initio molecular dynamics simulations
Názov Competition of secondary versus tertiary carbenium routes for the type B isomerization of alkenes over acid zeolites quantified by ab initio molecular dynamics simulations Autor Rey Jérôme Spoluautori Raybaud Pascal Chizallet Céline Bučko Tomáš 1975 SAVANOCH - Ústav anorganickej chémie SAV Zdroj.dok. ACS Catalysis. Vol. 9, no. 11 (2019), p. 9813-9828 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy COLLINGE, Greg - YUK, Simuck F. - MANH-THUONG NGUYEN - LEE, Mal-Soon - GLEZAKOU, Vassiliki-Alexandra - ROUSSEAU, Roger. Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations. In ACS CATALYSIS. ISSN 2155-5435, 2020, vol. 10, no. 16, pp. 9236-9260. Dostupné na: https://doi.org/10.1021/acscatal.0c01501. FECIK, Michal - PLESSOW, Philipp N. - STUDT, Felix. A Systematic Study of Methylation from Benzene to Hexamethylbenzene in H-SSZ-13 Using Density Functional Theory and Ab Initio Calculations. In ACS CATALYSIS. ISSN 2155-5435, 2020, vol. 10, no. 15, pp. 8916-8925. Dostupné na: https://doi.org/10.1021/acscatal.0c02037. NASTASE, Stefan A. F. - CNUDDE, Pieter - VANDUYFHUYS, Louis - DE WISPELAERE, Kristof - VAN SPEYBROECK, Veronique - CATLOW, C. Richard A. - LOGSDAIL, Andrew J. Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations. In ACS CATALYSIS. ISSN 2155-5435, 2020, vol. 10, no. 15, pp. 8904-8915. Dostupné na: https://doi.org/10.1021/acscatal.0c01454. REN, Qinghua - RYBICKI, Marcin - SAUER, Joachim. Interaction of C-3-C-5 Alkenes with Zeolitic Bronsted Sites: pi-Complexes, Alkoxides, and Carbenium Ions in H-FER. In JOURNAL OF PHYSICAL CHEMISTRY C. ISSN 1932-7447, 2020, vol. 124, no. 18, pp. 10067-10078. Dostupné na: https://doi.org/10.1021/acs.jpcc.0c03061. MORTEN, Magnus - CORDERO-LANZAC, Tomas - CNUDDE, Pieter - REDEKOP, Evgeniy A. - SVELLE, Stian - VAN SPEYBROECK, Veronique - OLSBYE, Unni. Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts. In JOURNAL OF CATALYSIS. ISSN 0021-9517, 2021, vol. 404, no., pp. 594-606. Dostupné na: https://doi.org/10.1016/j.jcat.2021.11.002. RYBICKI, M. - SILLAR, K. - SAUER, J. Dual-Site Model fori Ab/ii Initio/i Calculations of Gibbs Free Energies and Enthalpies of Adsorption: Methane in Zeolite Mobile Five (H-MFI). In JOURNAL OF PHYSICAL CHEMISTRY LETTERS. ISSN 1948-7185, DEC 22 2022, vol. 13, no. 50, p. 11595-11600. Dostupné na: https://doi.org/10.1021/acs.jpclett.2c03302. AGARWAL, U. - RIGUTTO, M.S. - ZUIDEMA, E. - JANSEN, A.P.J. - POURSAEIDESFAHANI, A. - SHARMA, S. - DUBBELDAM, D. - VLUGT, T.J.H. Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case. In JOURNAL OF CATALYSIS. ISSN 0021-9517, NOV 2022, vol. 415, p. 37-50. Dostupné na: https://doi.org/10.1016/j.jcat.2022.09.026. ZHANG, M.W. - LIU, L.L. - WANG, L. - ZHANG, X.W. - LI, G.Z. Four-Carbon Segmented Discrete Hydrocracking of Long-Chain Paraffins in MTT Channels Following a Pore-Mouth Mechanism. In ACS CATALYSIS. ISSN 2155-5435, AUG 19 2022, vol. 12, no. 16, p. 10313-10325. Dostupné na: https://doi.org/10.1021/acscatal.2c03090. LIU, P. - LIU, Q. - LIU, W. - PENG, S.Z. - MEI, D.H. Mechanistic insights into positional and skeletal isomerization of cyclohexene in the H-BEA zeolite. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, AUG 3 2022, vol. 24, no. 30, p. 18043-18054. Dostupné na: https://doi.org/10.1039/d2cp02310e. CHEN, W. - YI, X.F. - LIU, Z.Q. - TANG, X.M. - ZHENG, A.M. Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations. In CHEMICAL SOCIETY REVIEWS. ISSN 0306-0012, JUN 6 2022, vol. 51, no. 11, p. 4337-4385. Dostupné na: https://doi.org/10.1039/d1cs00966d. MA, H. - LIAO, J. - WEI, Z.H. - TIAN, X.X. - LI, J.F. - CHEN, Y.Y. - WANG, S. - WANG, H. - DONG, M. - QIN, Z.F. - WANG, J.G. - FAN, W.B. Trimethyloxonium ion - a zeolite confined mobile and efficient methyl carrier at low temperatures: a DFT study coupled with microkinetic analysis. In CATALYSIS SCIENCE & TECHNOLOGY. ISSN 2044-4753, MAY 23 2022, vol. 12, no. 10, p. 3328-3342. Dostupné na: https://doi.org/10.1039/d2cy00207h. WEI, C.H. - ZHANG, G.H. - ZHAO, L. - GAO, J.S. - XU, C.M. Effect of metal-acid balance and textual modifications on hydroisomerization catalysts for n-alkanes with different chain length: A mini-review. In FUEL. ISSN 0016-2361, MAY 1 2022, vol. 315. Dostupné na: https://doi.org/10.1016/j.fuel.2021.122809. KOLLIAS, L. - COLLINGE, G. - ZHANG, D.F. - ALLEC, S.I. - GURUNATHAN, P.K. - PICCINI, G. - YUK, S.F. - NGUYEN, M.T. - LEE, M.S. - GLEZAKOU, V.A. - ROUSSEAU, R. Assessing entropy for catalytic processes at complex reactive interfaces. In ANNUAL REPORTS IN COMPUTATIONAL CHEMISTRY. ISSN 1574-1400, 2022, vol. 18, p. 3-51. Dostupné na: https://doi.org/10.1016/bs.arcc.2022.09.004. PICCINI, G.M. - LEE, M.S. - YUK, S.F. - ZHANG, D.F. - COLLINGE, G. - KOLLIAS, L. - NGUYEN, M.T. - GLEZAKOU, V.A. - ROUSSEAU, R. iAb initio/i molecular dynamics with enhanced sampling in heterogeneous catalysis. In CATALYSIS SCIENCE & TECHNOLOGY. ISSN 2044-4753, JAN 4 2022, vol. 12, no. 1, p. 12-37. Dostupné na: https://doi.org/10.1039/d1cy01329g. DAI, X.J. - CHENG, Y. - LIU, T.T. - MAO, L.J. - WEI, Q. - ZHOU, Y.S. Deep Hydroisomerization of n-Hexadecane over NiWS/SAPO-11 Catalyst: Size Effect of the Support and Revelation of the Reaction Network. In ENERGY & FUELS. ISSN 0887-0624, SEP 13 2023, vol. 37, no. 20, p. 15995-16010. Dostupné na: https://doi.org/10.1021/acs.energyfuels.3c02920. CNUDDE, P. - WAROQUIER, M. - VAN SPEYBROECK, V. Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates. In CATALYSIS SCIENCE & TECHNOLOGY. ISSN 2044-4753, AUG 14 2023, vol. 13, no. 16, p. 4857-4872. Dostupné na: https://doi.org/10.1039/d3cy00642e. CHEN, W. - HUANG, M.D. - YI, X.F. - HUI, Y. - GAO, P. - HOU, G.J. - STEPANOV, A.G. - QIN, Y.C. - SONG, L.J. - LIU, S.B. - CHEN, Z.F. - ZHENG, A.M. Protonated methylcyclopropane is an intermediate providing complete 13C-label scrambling at C4 olefin isomerization in zeolite. In CHEM CATALYSIS. ISSN 2667-1093, FEB 16 2023, vol. 3, no. 2. Dostupné na: https://doi.org/10.1016/j.checat.2022.100503. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2019 Registrované v WOS Registrované v SCOPUS Registrované v CCC DOI 10.1021/acscatal.9b02856 
článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2019 2018 12.221 Q1 4.702 Q1
Počet záznamov: 1