CO化学链燃烧过程中铁基载氧体结构变化及其影响作用研究

项目名称： CO化学链燃烧过程中铁基载氧体结构变化及其影响作用研究

项目编号： No.51206044

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 工程热物理与能源利用学科

项目作者： 张俊姣

作者单位： 华北电力大学

项目金额： 25万元

中文摘要： 载氧体在化学链燃烧过程中结构的变化机理及其对燃烧反应影响研究的缺乏，制约了载氧体的合理改性和化学链燃烧工况控制策略的优化。本项目基于密度泛函理论计算和燃烧实验，结合原位谱学表征研究CO在铁基载氧体外表面尤其是孔道内表面不同位点的燃烧反应机理；在表面反应的基础上，进一步通过理论计算和实验表征分析CO燃烧反应过程中载氧体结构的演变过程，载氧体结构和性质的变化对CO反应过程和产物分布的影响规律；定义多场耦合作用体系，建模进行理论模拟计算，并在热力/动力场耦合作用下进行化学链燃烧实验，对不同时空点的载氧体结构及燃烧产物、燃烧状态和反应系统响应特性进行深入研究。揭示CO化学链燃烧过程中铁基载氧体结构变化及其影响作用机理，定性和定量表达载氧体-热动力循环条件-燃烧特性的内在关联，为载氧体的合理改性研究和化学链燃烧工况控制研究提供基础理论支撑。

中文关键词： 化学链燃烧；载氧体；一氧化碳；二氧化碳；密度泛函理论

英文摘要： Rational modification of oxygen carrier and control strategy optimization of operating mode for chemical looping combustion (CLC)system have been restricted by the insufficiency of investigation about the structural transformation of oxygen carrier and its effect on the reaction during CLC. This study will focus on mechanism of CO combustion reaction to different active sites on the outer and inner surface of oxygen carrier using density functional theory (DFT) calculations,combustion experiments, and in situ spectroscopy. According to the surface reactions, further theoretical calculations and experimental characterizations will be performed to detect the structural evolution processes of oxygen carrier and reaction mechanism influenced by the change of structure and properties. Then, multi-field coupling interaction system will be simulated for modeling and theoretical calculations, and CLC experiments will also be performed under dynamic field and thermal field, for investigating the structure of oxygen carrier, combustion state, and response characteristics to the reaction system in depth. These works will reveal the mechanism of structural transformation and its effect during CLC of CO, and qualitatively and quantitatively express the essential correlation of oxygen carrier-thermodynamic cycling condition-c

英文关键词： chemical loopting combustion；oxygen carrier；carbon monoxide；carbon dioxide；density functional theory