Correction

Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts

Alexander J. O'Malley,* A. J. Logsdail, A. A. Sokol and C. R. A. Catlow*

Faraday Discuss., 2016, DOI: 10.1039/C6FD00010J. Amendment published 24th September 2018.

In the manuscript, Tables 5 and 6 reported calculated energies of adsorption (E_ads) and methoxylation (E_methox), respectively, for methanol in zeolites ZSM-5 and H-Y. The energies of the reference methanol molecule were erroneously offset by 117.4, 110.3 and 118.4 kJ mol⁻¹ when using the PW91, B3LYP and B97-2 exchange–correlation functionals, respectively. While not altering the relative energies or geometries, which were the basis of most of the discussion in the paper, this led to E_ads and E_methox being incorrectly reported as more exothermic by these amounts. A subsequent publication will report revised values that are also based on a more comprehensive search of the energy surface.

This affects Tables 5 and 6 and, in instances, associated text. It does not impact the findings and conclusions of the article and the associated Faraday Discussion.

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

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