Density Functional Theory Studies of NO and NO2 Adsorption on Al2O3 Supported SnO2 Cluster
Density Functional Theory Studies of NO and NO2 Adsorption on Al2O3 Supported SnO2 Cluster
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DOI：
10.1007/s10562-013-1072-9
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发表时间：
2013-07
影响因子：
2.8
通讯作者：
Zhiming Liu;Junhua Li;S. Woo;Hao Hu
中科院分区：
文献类型：
--
作者：
Zhiming Liu;Junhua Li;S. Woo;Hao Hu
摘要 采用第一原理密度泛函理论计算研究了NO和NO2在Al2O3(100)、SnO2(110)以及Al2O3(100)负载的SnO2团簇上的吸附。研究发现SnO2团簇与Al2O3(100)表面之间存在很强的相互作用。分散在 Al2O3 表面的 SnO2 团簇为 NOx 吸附提供了强结合位点。与Al2O3(100)和SnO2(110)表面相比，Al2O3(100)支撑的SnO2团簇上NO和NO2的吸附和活化均得到促进。图解摘要Al2O3(100)支撑的SnO2团簇。
AbstractThe adsorption of NO and NO2on Al2O3(100), SnO2(110) as well as Al2O3(100) supported SnO2cluster has been investigated using first principle density functional theory calculations. It was found that there is a strong interaction between the SnO2cluster and the Al2O3(100) surface. The SnO2cluster dispersed on the Al2O3surface provides strong binding sites for the NOxadsorption. Compared with Al2O3(100) and SnO2(110) surfaces, both NO and NO2adsorption and activation are promoted over the Al2O3(100) supported SnO2cluster.Graphical AbstractAl2O3(100) supported SnO2cluster .