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

Methylation of toluene with methanol to produce p-xylene has been investigated for decades, but the origin of selectivity is still under debate. Here we report computational studies based on ab initio molecular dynamics simulations and free energy sampling methods to identify the key steps determini...

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Detalles Bibliográficos
Autores principales: Chen, Qingteng, Liu, Jian, Yang, Bo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8211704/
https://www.ncbi.nlm.nih.gov/pubmed/34140511
http://dx.doi.org/10.1038/s41467-021-24098-5

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8211704/
https://www.ncbi.nlm.nih.gov/pubmed/34140511
http://dx.doi.org/10.1038/s41467-021-24098-5

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