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. 2021 Jun 17;12:3725. doi: 10.1038/s41467-021-24098-5

Fig. 2. The catalyst models applied in the simulations.

Fig. 2

a Structure of the periodic 96 T HZSM-5 model; b illustration of the toluene direct methylation reaction at the Brønsted acid site. Atom labels as referred in the text and will be used throughout the paper.