A computational study on the structures and energetics of isobutanol pyrolysis

被引：10
作者：
El-Nahas, Ahmed M. [1 ]
Mangood, Ahmed H. [1 ]
El-Meleigy, Asmaa B. [1 ]
机构：
[1] Menoufia Univ, Fac Sci, Dept Chem, Shibin Al Kawm, Egypt
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 997卷
关键词：
Isobutanol; Pyrolysis; Simple and complex decomposition; BB1K; CBS-QB3; PES; JET-STIRRED REACTOR; SET MODEL CHEMISTRY; CHEMICAL-EQUILIBRIA; FLAME CALORIMETRY; HIGHER ALCOHOLS; DIMETHYL ETHER; BUTANOL; COMBUSTION; THERMOCHEMISTRY; HEATS;
D O I：
10.1016/j.comptc.2012.08.009
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：
Density functional theory (BMK and BBIK) and ab initio (CBS-QB3) methods have been used to study unimolecular thermal decomposition of isobutanol (2-methylpropanol) as a fossil fuel alternative. Complex and simple decompositions have been investigated. Elimination of water molecule to form isobutene represents the most thermodynamically and kinetically preferable reaction. However, fission of the C-alpha-C-beta bond to give hydroxymethyl and isopropyl radicals was found to be the most favorable simple decomposition pathway. The results show a good agreement between the calculated and experimental enthalpies of formation for isobutanol and its derived radicals. (c) 2012 Elsevier B.V. All rights reserved.
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页码：94 / 102
页数：9
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