【摘 要】
：
钙钛矿型氧化物(ABO3)对氮氧化物(NOx)具有良好的催化消除性能，我们从中选取了LaCoO3(LCO)进行此反应的密度泛函理论(DFT)研究，对其晶体切割并堆叠8层(001)面的两种截面，在其上进行小分子的吸附计算模拟.LCO最易暴露的晶面为(001)LaO截面，在氧的吸/脱附过程中晶面保持完整，活性中心为吸附原子氧；(001)CoO2面不易吸附外来氧，并且较易失去表面晶格氧，活性中心是表面氧
【机 构】
：
天津大学化工学院 南开大学物理科学学院
论文部分内容阅读
钙钛矿型氧化物(ABO3)对氮氧化物(NOx)具有良好的催化消除性能，我们从中选取了LaCoO3(LCO)进行此反应的密度泛函理论(DFT)研究，对其晶体切割并堆叠8层(001)面的两种截面，在其上进行小分子的吸附计算模拟.LCO最易暴露的晶面为(001)LaO截面，在氧的吸/脱附过程中晶面保持完整，活性中心为吸附原子氧；(001)CoO2面不易吸附外来氧，并且较易失去表面晶格氧，活性中心是表面氧空位.两种晶面的最稳定氧吸附位都是紧邻晶面的晶格氧位.在O2吸附的模型上，我们继续模拟NOx的吸附，即最终逸出NO2(g)的NO3中间体.
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