The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study
The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study
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DOI：
10.1016/s0169-4332(02)00997-2
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发表时间：
2002-12
影响因子：
6.7
通讯作者：
Yi-Ling Luo;Xiaohong Wan;Yuki Ito;S. Takami;M. Kubo;A. Miyamoto
中科院分区：
文献类型：
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作者：
Yi-Ling Luo;Xiaohong Wan;Yuki Ito;S. Takami;M. Kubo;A. Miyamoto
本文采用密度泛函理论研究了NO、NO2和H2O在三价稀土离子交换ZSM-5（RE-ZSM-5; RE=La、Ce、Nd、Sm、Gd和Dy）上的吸附行为。结果表明，Ce-ZSM-5比La-ZSM-5和Nd-ZSM-5对NOx的活化效果更好，这与实验结果相一致。与Sm-ZSM-5和Gd-ZSM-5相比，Dy-ZSM-5具有更强的NO_2活化能力。Ce-、Nd-和Dy-类似物对NOx有较强的亲合性，而对H_2O的亲合性较低，表明它们具有抗中毒能力。此外，还研究了NO/RE-ZSM-5吸附复合物中NO-2π g1分子轨道贡献与NO吸附能的关系。
In this study, we present the adsorption behavior of NO, NO2and H2O on trivalent rare-earth ion-exchanged ZSM-5 (RE-ZSM-5; RE=La, Ce, Nd, Sm, Gd and Dy) using density functional theory. The results show that Ce-ZSM-5 is more effective for the activation of NOxthan La-ZSM-5 and Nd-ZSM-5, which is in good agreement with experimental results. The present investigation also suggests that Dy-ZSM-5 has a considerable ability for the activation of NO2as compared to Sm-ZSM-5 and Gd-ZSM-5. Furthermore, the Ce-, Nd- and Dy-analogues posses a quite stronger affinity for NOxand that the low affinity of H2O indicate the poisoning resistance ability of these catalysts. In addition, the relationship between the adsorption energy of NO and the contribution of NO-2πg1molecular orbital was also investigated in the NO/RE-ZSM-5 adsorption complex.