A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1-xO3)
文献类型：期刊论文
| 作者 | Zhang, Qiuju ; Li, Baihai ; Wang, Houyuan ; Suo, Yange ; Chen, Liang |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2014 |
| 卷号 | 4期号:58页码:30530 |
| 中文摘要 | In the present work, we investigated the structural and catalytic properties of a prototype system Pt-doped CaTiO3 by means of first principles calculations. We paid particular attention to the aggregation and penetration of Pt on different surfaces of CaTiO3, and subsequent CO oxidation by surface oxygen atoms on Pt-doped CaTiO3. Our calculations indicate that CO oxidation can potentially take place when Pt is doped on the first layer of CaTiO3(001). The activation barriers are calculated to be 0.20-0.45 eV. The possibly induced O vacancy on the surface will produce a magnetic behavior by breaking the spin density symmetry due to one Pt-O bond cleavage. Our study is expected to provide an insight into the catalytic behavior of Pt ions in Pt-doped perovskite toward the oxidation of exhaust gas. |
| 公开日期 | 2015-09-20 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/12004]  |
| 专题 | 宁波材料技术与工程研究所_2014专题 |
| 推荐引用方式 GB/T 7714 | Zhang, Qiuju,Li, Baihai,Wang, Houyuan,et al. A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1-xO3)[J]. RSC ADVANCES,2014,4(58):30530. |
| APA | Zhang, Qiuju,Li, Baihai,Wang, Houyuan,Suo, Yange,&Chen, Liang.(2014).A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1-xO3).RSC ADVANCES,4(58),30530. |
| MLA | Zhang, Qiuju,et al."A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1-xO3)".RSC ADVANCES 4.58(2014):30530. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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