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由于稀土材料CeO
2
本身独特的电子结构而具有良好的储氧/释氧能力及较强的氧化还原性能
故而采用理论计算结合实验研究的方法
探讨了掺杂Mn对CeO2晶体结构、氧空位形成能、电子结构以及对柴油机颗粒催化氧化活性的影响。研究发现:计算得到的纯相CeO
2
晶格常数与实验值非常接近
当Mn的质量分数(w(Mn))为50%时
Mn可以较好地进入到CeO
2
晶格的内部而形成晶相结构稳定性高的固溶体;在所计算的几种掺杂浓度的Ce
1-x
Mn
x
O
2
体系中
氧空位形成能大大降低
且随着w(Mn)的增加而减小
w(Mn)为50%时达到最低
为0.31eV;掺Mn后没有改变CeO
2
立方萤石的晶体结构;随着w(Mn)的提高
柴油机颗粒热失重速率整体向低温区域移动
当w(Mn)分别为12.5%、25%和50%时
起燃温度较纯CeO
2
分别降低了18、24、42℃
峰值温度分别降低了6、12、32℃;Ce1-xMn
x
O
2
中的氧空位可能是反应活性位
氧空位越多
越有利于颗粒的氧化。该结果可为汽车尾气净化及其他领域应用提供参考。
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