Nature Communications (Jun 2021)

Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5

  • Qingteng Chen,
  • Jian Liu,
  • Bo Yang

DOI
https://doi.org/10.1038/s41467-021-24098-5
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 9

Abstract

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The selectivity of zeolite catalyzed toluene methylation is still under debate. Here the authors report a comprehensive theoretical investigation based on ab-initio molecular dynamics to identify the key-steps of methylation of toluene with methanol over a zeolite to produce p-xylene.