摘要: A well-dispersed noble metal on perovskite support is expected to show good catalytic ability for NO oxi- dation under oxygen-rich conditions, which is an important step in reducing NO in lean burn exhaust gas. In this study, we investigated the catalytic oxidation of NO to NO2 on a Pt4/CaTiO3 (001) model to eval- uate interfacial effect. Results showed that O2 preferred Pt–Ti interface sites, and that the decomposition of O2 required a dissociation activation barrier of 0.97 eV. The decomposed O–O on the interface required nearly no activation barrier in the subsequent NO oxidation. However, the most rate-limiting step involved the desorption of the second formed NO2 from interfacial Pt4/CaTiO3 (0 0 1), which yielded a sig- nificant desorption barrier of 2.63 eV. These findings can help understand the oxidation process of NO to NO2 on noble-metal–perovskite interface.
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期刊:
COMPUTATIONAL AND THEORETICAL CHEMISTRY
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分类:
物理学
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普通物理:统计和量子力学,量子信息等
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引用:
ChinaXiv:201705.00605
(或此版本
ChinaXiv:201705.00605V1)
doi:10.12074/201705.00605
CSTR:32003.36.ChinaXiv.201705.00605.V1
- 推荐引用方式:
Li, HL [Li, Huailong][ 1,2 ],Duan, XM [Duan, Xiangmei][ 2 ],Suo, YG [Suo, Yange][ 1 ],Zhang, QJ [Zhang, Qiuju][ 1 ],Chen, L [Chen, Liang][ 1 ].(2017).First-principles study of NO oxidation on Pt/CaTiO3 interface.COMPUTATIONAL AND THEORETICAL CHEMISTRY.[ChinaXiv:201705.00605]
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