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

被引：6

作者：

Huang, Chang ^{[1
,2
,3
]}

Kristoffersen, Henrik H. ^{[1
]}

Gong, Xue-Qing ^{[2
,3
]}

Metiu, Horia ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

[2] E China Univ Sci & Technol, Ctr Computat Chem, Key Lab Adv Mat, Meilong Rd 130, Shanghai 200237, Peoples R China

[3] E China Univ Sci & Technol, Res Inst Ind Catalysis, Meilong Rd 130, Shanghai 200237, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2016年 / 120卷 / 09期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; IODINE; SIMULATION; PROPANE;

D O I：

10.1021/acs.jpcc.5b12336

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Constant-temperature ab initio molecular dynamics is used to study reactions between molten LiI and gas phase molecules (O-2, H2O, and 12) 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 I-2. We find that the most favorable process is the formation of gaseous I-2, 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.

引用

页码：4931 / 4936

页数：6

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