Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab Initio and DFT Calculations
- 26 October 2017
- journal article
- research article
- Published by American Chemical Society (ACS) in ACS Catalysis
- Vol. 7 (11) , 7987-7994
Abstract
No abstract availableKeywords
Funding Information
- Helmholtz-Gemeinschaft
- Ministerium f?r Wissenschaft, Forschung und Kunst Baden-W?rttemberg
This publication has 74 references indexed in Scilit:
- Direct Observation of Acetyl Group Formation from the Reaction of CO with Methylated H-MOR by in Situ Diffuse Reflectance Infrared SpectroscopyThe Journal of Physical Chemistry Letters, 2010
- A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuThe Journal of Chemical Physics, 2010
- The study of methanol-to-olefin over proton type aluminosilicate CHA zeolitesMicroporous and Mesoporous Materials, 2008
- Conversion of Methanol into Hydrocarbons over Zeolite H-ZSM-5: Ethene Formation Is Mechanistically Separated from the Formation of Higher AlkenesJournal of the American Chemical Society, 2006
- Methanol-to-hydrocarbons: catalytic materials and their behaviorMicroporous and Mesoporous Materials, 1999
- From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 1999
- A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical StudyJournal of the American Chemical Society, 1998
- Generation of Carbenes during Methanol Conversion over Brönsted Acidic Aluminosilicates. A Computational StudyThe Journal of Physical Chemistry B, 1997
- Fully optimized contracted Gaussian basis sets for atoms Li to KrThe Journal of Chemical Physics, 1992
- Comments on "kinetic model for methanol conversion to olefins" with respect to methane formation at low conversionIndustrial & Engineering Chemistry Research, 1987