Correction: Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations

Abstract

Correction for ‘Olefin methylation and cracking reactions in H-SSZ-13 investigated with ab initio and DFT calculations’ by Philipp N. Plessow et al., Catal. Sci. Technol., 2018, 8, 4420–4429, DOI: 10.1039/C8CY01194J.

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The authors wish to correct Scheme 2, where the activation barrier for ethylene methylation was incorrect. The scheme with the corrected value (171 kJ mol⁻¹) is shown below. Additionally, the barriers given in the main text for the formation of ethylene and propylene through β-H elimination of the surface alkoxides (167 and 160 kJ mol⁻¹) were actually activation enthalpies. The activation Gibbs free energies are 155 and 167 kJ mol⁻¹. The data in the ESI of the original publication is correct and therefore does not need to be corrected.

Scheme 2 Overview over methylation and termination reactions. Per identical carbon skeleton (for example 1-butene and 2-butene), only one isomer is shown. All free energies of olefins are given relative to propylene, methanol and a free acid site at 400 °C. Activation barriers for transition states are shown on the respective arrows and are given with respect to the depicted isomer of the reactant olefin and an acid site. Barriers with respect to an SMS are 5 kJ mol⁻¹ higher, as formation of an SMS from MeOH is 5 kJ mol⁻¹ downhill in free energy. The reaction path highlighted with blue arrows is shown in Fig. 1d.

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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