Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
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.
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| Main Authors: | , , |
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| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/417cc5af4e024d70853cdd581836672f |
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