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Cover Picture: Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H‐SAPO‐34 (Chem. Eur. J. 33/2011)
Author(s) -
Hemelsoet Karen,
Nollet Arno,
Van Speybroeck Veronique,
Waroquier Michel
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201190164
Subject(s) - steric effects , methanol , coke , catalysis , chemistry , ab initio , cover (algebra) , hydrocarbon , computational chemistry , chemical engineering , organic chemistry , mechanical engineering , engineering
The growth process and activity of naphthalenic species during methanol conversion within the industrially important catalyst H‐SAPO‐34 is described using ab initio simulations on a large finite cluster model. The cover shows that addition of methyl groups is feasible, leading to larger hydrocarbon pool compounds. An actual side‐chain methylation turns out to be a very slow step, and the involved species should be regarded as deactivated coke precursors challenging the steric limitations of the catalytic pore. For more details see the Full Paper by K. Hemelsoet, V. Van Speybroeck et al. on page 9083 ff.