Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation
文献类型：期刊论文
| 作者 | Liang, Jin-Xia1,2,3; Lin, Jian4; Yang, Xiao-Feng4; Wang, Ai-Qin4; Qiao, Bo-Tao4; Liu, Jingyue4,5; Zhang, Tao4; Li, Jun2,3 |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2014-09-25 |
| 卷号 | 118期号:38页码:21945-21951 |
| 英文摘要 | through periodic density functional theory (dft) calculations we have investigated the catalytic mechanism of co oxidation on an ir-1/feox single-atom catalyst (sac). the rate-determining step in the catalytic cycle of co oxidation is shown to be the formation of the second co2 between the adsorbed co on the surface of ir-1/feox and the dissociated o atom from gas phase. comparing with pt-1/feox catalyst, the reaction activation barrier for co oxidation is higher by 0.62 ev and the adsorption energy for co molecule is larger by 0.69 ev on ir-1/feox. these results reveal that ir-1/feox catalyst has a lower activity for co oxidation than pt-1/feox, which is consistent with our experimental results. the results can help to understand the fundamental mechanism of monodispersed surface atoms and to design highly active single-atom catalysts. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | initio molecular-dynamics ; augmented-wave method ; gas shift reaction ; low-temperature ; deposition precipitation ; heterogeneous catalysis ; surface ; mechanism ; metals ; hydrogenation |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000342396300024 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145907]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Guizhou Normal Coll, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China 3.Tsinghua Univ, Key Lab Organ Optoelect & Mol Engn, Minist Educ, Beijing 100084, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 5.Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA |
| 推荐引用方式 GB/T 7714 | Liang, Jin-Xia,Lin, Jian,Yang, Xiao-Feng,et al. Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation[J]. journal of physical chemistry c,2014,118(38):21945-21951. |
| APA | Liang, Jin-Xia.,Lin, Jian.,Yang, Xiao-Feng.,Wang, Ai-Qin.,Qiao, Bo-Tao.,...&Li, Jun.(2014).Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation.journal of physical chemistry c,118(38),21945-21951. |
| MLA | Liang, Jin-Xia,et al."Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir-1/FeOx for CO Oxidation".journal of physical chemistry c 118.38(2014):21945-21951. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。