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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Ignition Threshold of Perovskite-Based Oxides for Solid Fuel Oxidation from First-Principles Calculations
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Ignition Threshold of Perovskite-Based Oxides for Solid Fuel Oxidation from First-Principles Calculations

机译：从第一原理计算的钙钛矿基氧化物的点火阈值用于固体燃料氧化

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摘要

Solid oxidants are critical for solid fuel oxidation, such as in chemical looping combustion and solid rocket engines. By combining first principles calculations, analytic modeling, and experiments on reactions between four types of perovskite-based oxides and aluminum, a prototype solid fuel, we have studied the ignition temperature and reaction kinetics of solid fuel oxidation. We find that oxygen vacancy formation energy serves as a critical parameter in determining the ignition reaction. Specifically, the ignition temperature of each type of structure increases monotonically, but nonlinearly, with the oxygen vacancy formation energy, and the reaction barrier of ignition exhibits structural dependence. Based on our analyses, we predict two materials, YBa2Cu3O7 and WO3, to exhibit.low ignition temperature, which is confirmed by subsequent experiments. This study is expected to guide the rational search of new solid oxidants with desirable ignition temperature and ignition kinetics in the vast material space of oxides.
机译：固体氧化剂对于固体燃料氧化至关重要，例如化学环形燃烧和固体火箭发动机。通过将第一原理计算，分析建模和实验结合在四种类型的钙钛矿基氧化物和铝的反应上，研究了原型固体燃料，研究了固体燃料氧化的点火温度和反应动力学。我们发现氧空位形成能量用作确定点火反应的关键参数。具体地，每种结构的点火温度单调，但非线性地增加氧空位形成能量，并且点火的反应屏障表现出结构依赖性。基于我们的分析，我们预测了两种材料，YBA2Cu3O7和WO3，表现出点火温度，其通过随后的实验证实。该研究预计将引导对新型固体氧化剂的合理搜索具有所需的点火温度和氧化物的广大物质空间中的可接触点火温度和点火动力学。

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