2014
DOI: 10.1021/jp410133v
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CF3I Synthesis Catalyzed by Activated Carbon: A Density Functional Theory Study

Abstract: A revised reaction mechanism of CF3I synthesis catalyzed by activated carbon is investigated with quantum chemistry methods using density functional theory (DFT). The adsorption configurations of possible intermediates are carefully examined. The reaction pathway and related transition states are also analyzed. According to our calculations, first, the dehydrofluorination of CHF3 is catalyzed by -COOH groups, which possesses the highest barrier and is accordingly identified as the rate-determining step. Second… Show more

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Cited by 3 publications
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“…根据已有的实验及理论研究, CF 及 CF 3 可以缔合生 成吸附于 graphite(001)表面的 CFCF 3 , 实现碳链的增 长 [12,15] . Figure 2 Proposed reaction pathways for the generation of CF 3 and CF 4 吸附于 graphite(001)表面的 CFCF 3 和 CF 2 , 如图 3 所示.…”
Section: 结果与讨论unclassified
“…根据已有的实验及理论研究, CF 及 CF 3 可以缔合生 成吸附于 graphite(001)表面的 CFCF 3 , 实现碳链的增 长 [12,15] . Figure 2 Proposed reaction pathways for the generation of CF 3 and CF 4 吸附于 graphite(001)表面的 CFCF 3 和 CF 2 , 如图 3 所示.…”
Section: 结果与讨论unclassified