DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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The Two Step Consecutive Mechanism<br />
• First methanol adsorbs on the Br∅nsted acid site <strong>and</strong> the acid proton of the cluster<br />
jumps to the hydroxyl group of methanol <strong>and</strong> methylation of the cluster occurs<br />
• In the second step benzene adsorbs on the methylated cluster<br />
<strong>and</strong> methyl migrates to benzene with<br />
transfer of a proton to the cluster<br />
Energy scale in kJmol -1<br />
Pag.<br />
30-9-2008 23
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