Structure and Energetics of (111) Surface of gamma-Al2O3: Insights from DFT Including Periodic Boundary Approach
文献类型：期刊论文
| 作者 | Gu, Jiande1,2 ; Wang, Jing1; Leszczynski, Jerzy1
|
| 刊名 | ACS OMEGA
 |
| 出版日期 | 2018-02 |
| 卷号 | 3期号:2页码:1881-1888 |
| ISSN号 | 2470-1343 |
| DOI | 10.1021/acsomega.7b01921 |
| 文献子类 | Article |
| 英文摘要 | The (111) surface of gamma-alumina has been reexamined, and a new (111) surface model has been suggested. The local structure of this new surface of gamma-alumina, (111)(n), has been optimized by the density functionals along with the full electron basis sets by using periodic boundary condition. This newly modeled (111)(n) surface is characterized by the same stability as that of the (110) surface, and its surface energy amounts to 2.561 J/m(2), only about 0.002 J/m(2) larger than that of (110). Three different types of the tricoordinated Al centers have been identified on (111)(n). Molecular orbital (MO) analysis and the population analysis demonstrate that one type of Al, Al(I), is a nonpaired electron center. The singly occupied MO on Al(I) center is expected to play an important role in the catalytic activities of the gamma-alumina. Moreover, the neighboring Al (Al(III)) on the (111)(n) surface provides suitable acceptance position for the electron donating groups. The defected surfaces of (111)(n) are found to be having a similar stability. The detachment of Al(I) from the (111)(n) surface results in disappearance of the nonpaired electron centers. Meanwhile, the attachment of Al(I) on (111)(n) surface will produce rich nonpaired electron centers on this new surface. Therefore, this newly defined surface is expected to attract the research interests in the catalytic activities of gamma-alumina. |
| WOS关键词 | GAMMA-ALUMINA SURFACES ; GAUSSIAN-BASIS SETS ; EXCHANGE-REACTION ; HYDROXYL-GROUPS ; ATOMS LI ; METHANE ; ENERGY ; KR ; DEHYDRATION ; DEUTERIUM |
| 资助项目 | ONR[N00014171306] ; National Science Foundation[OCI-1053575] ; XSEDE[DMR110088] ; Mississippi Center for Supercomputer Research[00000000] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000427936300056 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279916]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 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 Phys & Atmospher Sci, Interdisciplinary Nanotox Ctr, Jackson, MD 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. Structure and Energetics of (111) Surface of gamma-Al2O3: Insights from DFT Including Periodic Boundary Approach[J]. ACS OMEGA,2018,3(2):1881-1888. |
| APA | Gu, Jiande,Wang, Jing,&Leszczynski, Jerzy.(2018).Structure and Energetics of (111) Surface of gamma-Al2O3: Insights from DFT Including Periodic Boundary Approach.ACS OMEGA,3(2),1881-1888. |
| MLA | Gu, Jiande,et al."Structure and Energetics of (111) Surface of gamma-Al2O3: Insights from DFT Including Periodic Boundary Approach".ACS OMEGA 3.2(2018):1881-1888. |
入库方式： OAI收割
来源：上海药物研究所
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