Barbara Bong, Dr. Wassja A. Kopp, Thomas Nevolianis, Dr. Chalachew Mebrahtu, Prof. Dr. Kai Leonhard, Prof. Dr. Regina Palkovits
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引用次数: 0
摘要
液态有机氢载体（lohc）可以通过化学键储存和运输氢。苄基甲苯（H0-BT）是一种有吸引力的LOHC，每个载体分子可以占用12h。在较低的温度和较高的压力下，化学平衡有利于氢化。在这项工作中，我们研究了125-200°C和0.3-30 bar H2的加氢动力学。我们执行从头计算的所有异构体的H0-BT和它的（部分）氢化形式计算化学平衡组成。尽管氢化是放热的，但在热力学上，几乎在LOHC的沸腾温度下，完全氢化是可能的。在此基础上，讨论了加氢度与降低操作温度之间的权衡问题。
Reaction Equilibria in the Hydrogen Loading and Release of the LOHC System Benzyltoluene/Perhydro Benzyltoluene
Liquid organic hydrogen carriers (LOHCs) can store and transport hydrogen by chemical bonding. Benzyltoluene (H0-BT) is an attractive LOHC that can take up 12 H per carrier molecule. The chemical equilibrium favors hydrogenation at lower temperatures and higher pressures. In this work, we study hydrogenation kinetics at 125–200 °C and 0.3–30 bar H2. We perform ab initio calculations of all isomers of H0-BT and its (partially) hydrogenated forms to compute chemical equilibrium compositions. Despite hydrogenation being exothermic, full hydrogenation is thermodynamically possible almost up to the boiling temperature of the LOHC. Based on the obtained results, the tradeoff between the degree of hydrogenation and reducing the operating temperature is discussed.
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