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First Principles Density Functional Theory Study of Pb Doped α-MnO2 Catalytic Materials
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-02-09 , DOI: 10.1016/j.cplett.2018.02.023
Zilin Song , Zhiguo Yan , Xiaojun Yang , Hang Bai , Yuhua Duan , Bin Yang , Li Leng

The impact of Pb in the tunnels of manganese oxide octahedral molecular sieves on chemical state of Mn species and lattice oxygen were investigated utilizing density functional theory calculations. The results show that the Pb dopant in the tunnels of OMS-2 could reduce the average valence states of Mn. The lower energy required for bulk oxygen defects formation in Pb-OMS-2 validates the activation of lattice oxygen by inclusion of tunnel dopant. The inclusion of Pb promotes the catalytic oxidation activity of OMS-2 by reducing the energy required for the surface lattice oxygen migration during the Mars – van Krevelen oxidation process.



中文翻译:

铅掺杂α-MnO2催化材料的第一原理密度泛函理论研究

利用密度泛函理论计算研究了锰在八面体分子筛隧道中的铅对锰物种和晶格氧化学态的影响。结果表明,OMS-2隧道中的Pb掺杂剂可以降低Mn的平均价态。在Pb-OMS-2中形成大量氧缺陷所需的较低能量通过包含隧道掺杂剂来验证晶格氧的活化。通过减少火星– van Krevelen氧化过程中表面晶格氧迁移所需的能量,Pb的加入促进了OMS-2的催化氧化活性。

更新日期:2018-02-10
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