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Single Fe Site on the Surface of gamma-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach

文献类型：期刊论文

作者Gu, Jiande1,2; Wang, Jing1; Leszczynski, Jerzy1
刊名JOURNAL OF PHYSICAL CHEMISTRY C
出版日期2020-09-24
卷号124期号:38页码:20931-20941
ISSN号1932-7447
DOI10.1021/acs.jpcc.0c05401
通讯作者Gu, Jiande(jiande@icnanotox.org) ; Leszczynski, Jerzy(jerzy@icnanotox.org)
英文摘要Tri-coordinated Fe single sites on the (111)(n) surface of gamma-alumina have been investigated by the carefully calibrated density functional methods (M12-L/SV) using periodic boundary conditions. For all three different Al sites available on the (111)(n) surface, the most stable replacement has been found to be FeI substitution. The low spin state (doublet) has been found to be the ground state for the replacements of Fe on Al-I and Al-III sites on the (111)n surface of gamma-Al2O3. Al-II replacement results in the quadruplet as the ground state. The replacement of Al by Fe on the (111)(n) surface leads to elongations of metal-O distances. The substitution of the tri-coordinated Fe on the surface also leads to charge redistributions of the surrounding O atoms. The direct band gap is predicted to be close to that of the unsubstituted (111)(n) surface of gamma-Al2O3. The Al2O3 moiety is the main electron donor and the tri-coordinated Fe-I acts as an electron acceptor on the (111)(n) surface of gamma-Al2O3. However, in the cases of the substitution of Fe on the II and III positions, both tri-coordinated Fe and Al2O3 might act as the electron donor and acceptor on the (111)(n) surface of gamma-Al2O3.
WOS关键词TOTAL-ENERGY CALCULATIONS ; GAUSSIAN-BASIS SETS ; GAMMA-ALUMINA ; CO OXIDATION ; CATALYTIC PERFORMANCE ; EXCHANGE-REACTION ; SUPPORTED SINGLE ; HYDROXYL-GROUPS ; ATOMS LI ; REDUCTION
资助项目ONR[N00014171306] ; National Science Foundation[OCI-1053575] ; XSEDE award[DMR110088] ; Mississippi Center for Supercomputer Research
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:000575823600031
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/291333]  
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, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Gu, Jiande,Wang, Jing,Leszczynski, Jerzy. Single Fe Site on the Surface of gamma-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2020,124(38):20931-20941.
APA Gu, Jiande,Wang, Jing,&Leszczynski, Jerzy.(2020).Single Fe Site on the Surface of gamma-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach.JOURNAL OF PHYSICAL CHEMISTRY C,124(38),20931-20941.
MLA Gu, Jiande,et al."Single Fe Site on the Surface of gamma-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach".JOURNAL OF PHYSICAL CHEMISTRY C 124.38(2020):20931-20941.

入库方式： OAI收割

来源：上海药物研究所

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