Single site Fe on the (110) surface of gamma-Al2O3: insights from a DFT study including the periodic boundary approach
文献类型：期刊论文
| 作者 | Gu, Jiande1,2 ; Wang, Jing1; Leszczynski, Jerzy1
|
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2021-03-28 |
| 卷号 | 23期号:12页码:7164-7177 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d0cp05718e |
| 通讯作者 | Gu, Jiande(jiande@icnanotox.org) ; Leszczynski, Jerzy(jerzy@icnanotox.org) |
| 英文摘要 | Examination of the stable (110) surface of gamma-alumina reveals that there are three different types of sites available to host a single Fe atom. With the carefully calibrated density functional approach (M12-L/SV), three types of Fe single sites on the (110) surface of gamma-alumina have been investigated under the periodic boundary conditions. The most stable Fe replacement site on the (110) surface of gamma-alumina has been found to be represented by the tri-coordinated Fe-I position with the quartet spin state. The replacement of Al by Fe atoms at the Al site leads to charge redistributions of the neighboring O atoms. However, sublayer charge distribution is less affected. A significant contribution of p orbitals of the O atoms in the surface phase to the LUMO has been found for the tri-coordinated Fe-I substitution on the (110) surface. The corresponding oxygen atoms (O-A and O(A)1) have been activated due to the existence of Fe-I in their neighborhood. The loosened neighboring Al-III-O-A bonds match this activation. This activation of O suggests the existence of an important source of the reactive O during the Fe catalytic oxidation of CO processes. |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000635798200011 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/295276]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Gu, Jiande; Leszczynski, Jerzy |
| 作者单位 | 1.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Design & Discovery Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu, Jiande,Wang, Jing,Leszczynski, Jerzy. Single site Fe on the (110) surface of gamma-Al2O3: insights from a DFT study including the periodic boundary approach[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(12):7164-7177. |
| APA | Gu, Jiande,Wang, Jing,&Leszczynski, Jerzy.(2021).Single site Fe on the (110) surface of gamma-Al2O3: insights from a DFT study including the periodic boundary approach.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(12),7164-7177. |
| MLA | Gu, Jiande,et al."Single site Fe on the (110) surface of gamma-Al2O3: insights from a DFT study including the periodic boundary approach".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.12(2021):7164-7177. |
入库方式： OAI收割
来源：上海药物研究所
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