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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermal decomposition of 2-butanol as a potential nonfossil fuel: A computational study
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Thermal decomposition of 2-butanol as a potential nonfossil fuel: A computational study

机译：2-丁醇作为潜在的非化石燃料的热分解：计算研究

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The thermochemistry and kinetics of the pyrolysis of 2-butanol have been conducted using ab initio methods (CBS-QB3 and CCSD(T)) and density functional theory (DFT). The enthalpies of formation and bond dissociation energies of some alcohols including 2-butanol and its derived radicals have been calculated. A variety of simple and complex dissociations have been examined. The results indicated that dehydration to 1- and 2-butene through four-center transition states is the most dominant channel at low to moderate temperatures (T ≤ 700K), where formation of butenes is kinetically and thermodynamically more favorable than other complex and simple bond scission reactions. Although the C-C bond fission channels require more energy than needed for some complex decomposition reactions, the former pathways predominate at higher temperatures (T ≥ 800 K) due to the higher values of the pre-exponential factors. The progress of the complex decomposition reactions has been followed through intrinsic reaction coordinate (IRC) calculations to understand the mechanism of transformation of 2-butanol to different products.
机译：已使用从头算方法（CBS-QB3和CCSD（T））和密度泛函理论（DFT）进行了2-丁醇热解的热化学和动力学。计算了包括2-丁醇及其衍生基团在内的某些醇的形成焓和键解离能。已经研究了多种简单和复杂的解离。结果表明，在中低温度（T≤700K）下，通过四中心过渡态脱水成1-和2-丁烯是最主要的通道，丁烯的形成在动力学和热力学上比其他复杂和简单的键合更有利。分裂反应。尽管C-C键裂变通道比某些复杂的分解反应需要更多的能量，但由于较高的前指数因子，前者的通道在较高的温度下（T≥800 K）占主导地位。通过内在反应坐标（IRC）计算跟踪了复杂分解反应的进展，以了解2-丁醇转化为不同产物的机理。

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