[1]侯欠欠,方志刚,秦 渝,等.探究团簇Fe4P的催化活性[J].南京师大学报(自然科学版),2021,44(04):17-24.[doi:10.3969/j.issn.1001-4616.2021.04.003]
　Hou Qianqian,Fang Zhigang,Qin Yu,et al.Electronic Properties and Magnetic Properties of Cluster Fe4P[J].Journal of Nanjing Normal University(Natural Science Edition),2021,44(04):17-24.[doi:10.3969/j.issn.1001-4616.2021.04.003]
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探究团簇Fe4P的催化活性()
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《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

卷:
第44卷
期数:
2021年04期
页码:
17-24
栏目:
·化学·
出版日期:
2021-12-15

文章信息/Info

Title:
Electronic Properties and Magnetic Properties of Cluster Fe4P
文章编号:
1001-4616(2021)04-0017-08
作者:
侯欠欠; 方志刚; 秦 渝; 许 友; 吕孟娜; 井润田
辽宁科技大学化学工程学院,辽宁 鞍山 114051
Author(s):
Hou Qianqian; Fang Zhigang; Qin Yu; Xu You; Lü Mengna; Jing Runtian
School of Chemical Engineering,University of Science and Technology,Anshan 114501,China
关键词:
团簇Fe4P; 密度泛函理论; 费米能级; 催化性质; 能隙差
Keywords:
cluster Fe4P; density functional theory; Fermi level; catalytic property; energy gap difference
分类号:
O641.12
DOI:
10.3969/j.issn.1001-4616.2021.04.003
文献标志码:
A
摘要:
为探究团簇Fe4P具有最优催化活性的构型,根据密度泛函理论,在B3LYP/lanl2dz量子水平下,对团簇Fe4P的8种优化构型的能隙差、态密度图、前线轨道HOMO-LUMO图并依据库普曼斯定理进行分析,得出如下结论:团簇Fe4P具有较强的得失电子的能力; 二重态各优化构型的催化能力相似,且催化活性强于四重态; 构型1(2)的能隙差最小,亲电指数、电子亲和能最大,且HOMO、LUMO图几乎呈对称分布,表明其反应活性和催化能力最强,构型3(4)次之; 构型5(4)的能隙差最大,电负性最大,亲电指数和电子亲和能最小,且HOMO、LUMO图面积最小,即构型5(4)的催化能力最差. 表明构型1(2)为团簇Fe4P的最优催化构型.
Abstract:
To investigate the configuration of Fe4P with optimal catalytic activity,according to the density functional theory,the energy gap difference,density of states diagram,HOMO-LUMO diagram of frontier orbit of Fe4P 8 optimized configurations are analyzed at B3LYP/lanl2dz quantum level,and Kupmann’s theorem is used,the following conclusions are drawn:cluster Fe4P has a strong ability to gain and lose electrons; the catalytic ability of binary state is similar,and the catalytic activity is stronger than that of quadruple state; configuration 1(2) has the smallest gap difference,the largest electrophilic index and electron affinity energy,and the HOMO and LUMO diagrams almost symmetrical distribution shows that the reaction activity and catalytic ability of the catalyst are the strongest,followed by configuration 3(4); configuration 5(4) has the largest energy gap difference,the largest electronegativity,the smallest electrophilic index and electron affinity energy,and the smallest area of HOMO and LUMO,which means that configuration 5(4) has the worst catalytic ability. The results show that configuration 1(2) is the optimal catalytic configuration of Fe4P.

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备注/Memo

备注/Memo:
收稿日期:2020-12-07.
基金项目:国家自然科学基金重点项目(51634004)、国家级大学生创新创业训练计划项目(202010146009、202010146016)、辽宁省大学生创新创业训练计划项目(202010146015、202010146052、202010146059).
通讯作者:方志刚,博士,教授,博士生导师,研究方向:主要从事量子化学、物理化学及表面催化等方面的研究. E-mail:LNFZG@163.com
更新日期/Last Update: 2021-12-15