团簇Co_3NiB<sub>2</sub>的反应活性研究

秦渝; 方志刚; 张伟; 廖薇; 许友

doi:10.13568/j.cnki.651094.651316.2020.02.19.0001

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团簇Co_3NiB₂的反应活性研究

更新时间：2026-01-21

- 团簇Co_3NiB₂的反应活性研究
- Journal of Xinjiang University (Natural Science Edition in Chinese and English) Vol. 37, Issue 4, Pages: 483-488(2020)
- 作者机构：
  
  辽宁科技大学化学工程学院
- 作者简介：
- 基金信息：
- DOI：10.13568/j.cnki.651094.651316.2020.02.19.0001
  CLC： O641.12;O643.36
- Published：2020
- 稿件说明：
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[1]秦渝,方志刚,张伟,等.团簇Co_3NiB_2的反应活性研究[J].新疆大学学报(自然科学版)(中英文),2020,37(04):483-488+499.
[1]秦渝,方志刚,张伟,等.团簇Co_3NiB_2的反应活性研究[J].新疆大学学报(自然科学版)(中英文),2020,37(04):483-488+499. DOI： 10.13568/j.cnki.651094.651316.2020.02.19.0001.

DOI：10.13568/j.cnki.651094.651316.2020.02.19.0001.

摘要

为探究团簇Co_3NiB2反应活性最佳的结构模型

本文基于密度泛函理论并依托Gaussian09程序在B3LYP/Lan12dz水平下对已构建出的团簇模型Co_3NiB2进行优化计算.在考虑电子自旋多重度的前提下

分别从前线HOMOLUMO轨道图、能隙差及库普曼斯定理三个方面对团簇Co_3NiB2的化学反应活性进行细致分析.研究结果表明:在团簇Co_3NiB2中

构型1~((4))、1~((2))及2~((4))的HOMO图与LUMO图阴影面积分布与形状分别相似

能隙差、电离势与电子亲和能的数值相近

说明这三者的反应活性相似.HOMO图中

构型1~((4))、1~((2))与2~((4))面积最小且形状均为"瘦长形"

构型5~((2))面积最大且形状为"宽阔形";LUMO图中

构型1~((4))、1~((2))与2~((4))面积最小且形状均为"离散形"

构型5~((2))面积最大且形状为"集中形"

表明构型1~((4))、1~((2))与2~((4))的反应活性最差

构型5~((2))的反应活性最好.说明构型5~((2))最有可能成为团簇Co_3NiB2催化剂的有效结构.

Abstract

In order to find out the best structure model which has the best reactivity of cluster Co_3NiB2

based on the density functional theory and the Gaussian09 program

the built cluster model Co_3NiB2 was optimized at B3LYP/lan12 dz level.Considering the multiplicity of electron spin

the chemical reactivity of cluster Co_3NiB2 was analyzed from three aspects:the frontier HOMO-LUMO orbital diagrams

energy gap difference and kupmans theorem.The results show that:In the cluster Co_3NiB2

the shadow area distribution and shape of the HOMO and LUMO diagrams of configuration 1~((4))

1~((2)) and 2~((4)) are similar

and their values of energy gap difference

ionization potential and electron affinity are similar

indicating that the reactivity of the three configurations is similar;in the HOMO diagram

the area of configuration 1~((4))

1~((2))and 2~((4)) are the smallest and the shape is "thin and long"

the area of configuration 5~((2)) is the largest and the shape is "wide";in the LUMO diagram

the area of configuration1~((4))

1~((2)) and 2~((4)) are the smallest and the shape is "discrete"

the area of configuration 5~((2)) is the largest and the shape is "centralized"

the configuration 1~((4))

1~((2)) and 2~((4))have the worst reactivity

and configuration 5~((2)) has the best reactivity

indicating that configuration 5~((2)) is most likely to become the effective structure of cluster Co_3NiB2 catalyst.

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团簇Co_3NiB2的反应活性研究

DOI：10.13568/j.cnki.651094.651316.2020.02.19.0001

摘要

Abstract

关键词

Keywords

references

团簇Co_3NiB₂的反应活性研究