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Thermochemistry of organic reactions in microporous oxides by atomistic simulations: benchmarking against periodic B3LYP.

The journal of physical chemistry. A (2010-06-19)
Francesca Bleken, Stian Svelle, Karl Petter Lillerud, Unni Olsbye, Bjørnar Arstad, Ole Swang
ABSTRACT

The methylation of ethene by methyl chloride and methanol in the microporous materials SAPO-34 and SSZ-13 has been studied using different periodic atomistic modeling approaches based on density functional theory. The RPBE functional, which earlier has been used successfully in studies of surface reactions on metals, fails to yield a qualitatively correct description of the transition states under study. Employing B3LYP as functional gives results in line with experimental data: (1) Methanol is adsorbed more strongly than methyl chloride to the acid site. (2) The activation energies for the methylation of ethene are slightly lower for SSZ-13. Furthermore, the B3LYP activation energies are lower for methyl chloride than for methanol.

MATERIALS
Product Number
Brand
Product Description

Supelco
Chloromethane solution, 200 μg/mL in methanol, analytical standard
Sigma-Aldrich
Chloromethane solution, 1.0 M in tert-butyl methyl ether, anhydrous
Sigma-Aldrich
Chloromethane solution, 1.0 M in diethyl ether
Sigma-Aldrich
Chloromethane, ≥99.5%