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Conversion of methane to benzene in CVI by density functional theory study

A density functional theory (DFT) study was employed to explore the mechanism of the conversion of methane to benzene in chemical vapor infiltration (CVI) based on the concluded reaction pathways from C(1)-species to C(6)-species. The geometry optimization and vibrational frequency analysis of all t...

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Podrobná bibliografie
Vydáno v:Sci Rep
Hlavní autoři: Li, Kun, Li, Hejun, Yan, Ningning, Wang, Tiyuan, Li, Wei, Song, Qiang
Médium: Artigo
Jazyk:Inglês
Vydáno: Nature Publishing Group UK 2019
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6925268/
https://ncbi.nlm.nih.gov/pubmed/31862987
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-56136-0
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