Reactions of Molten LiI with I2, H2O, and O2 Relevant to Halogen-Mediated Oxidative Dehydrogenation of Alkanes

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• 作者：Chang Huang ; Henrik H. Kristoffersen ; Xue-Qing Gong ; Horia Metiu
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：March 10, 2016
• 年：2016
• 卷：120
• 期：9
• 页码：4931-4936
• 全文大小：398K
• ISSN：1932-7455

文摘

Constant-temperature ab initio molecular dynamics is used to study reactions between molten LiI and gas phase molecules (O₂, H₂O, and I₂) in an attempt to elucidate some aspects of the alkane oxidative dehydrogenation activity performed in the presence of molten LiI. We investigate the energy of reactions that produce LiIO, LiIO₃, LiIO₄, Li₂O₂, Li₂O, LiOH, and I₂. We find that the most favorable process is the formation of gaseous I₂, coproduced with LiOH or Li₂O (depending on the availability of water). If water is absent, then some LiIO₄ will also be formed. However, this is unlikely to happen during oxidative dehydrogenation, because LiI is very hydroscopic and the oxidative dehydrogenation reaction produces water.