[1]秦 渝,方志刚*,张 伟,等.团簇Co3NiB催化析氢活性研究[J].江西师范大学学报(自然科学版),2020,(01):56-62.[doi:10.16357/j.cnki.issn1000-5862.2020.01.10]
 QIN Yu,FANG Zhigang*,ZHANG Wei,et al.The Study on the Catalytic Properties of Cluster Co3NiB in the Hydrogen Evolution Reaction[J].Journal of Jiangxi Normal University:Natural Science Edition,2020,(01):56-62.[doi:10.16357/j.cnki.issn1000-5862.2020.01.10]
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团簇Co3NiB催化析氢活性研究()
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《江西师范大学学报》(自然科学版)[ISSN:1006-6977/CN:61-1281/TN]

卷:
期数:
2020年01期
页码:
56-62
栏目:
化学与生命科学
出版日期:
2020-02-10

文章信息/Info

Title:
The Study on the Catalytic Properties of Cluster Co3NiB in the Hydrogen Evolution Reaction
文章编号:
1000-5862(2020)01-0056-07
作者:
秦 渝方志刚*张 伟李历红廖 薇
辽宁科技大学化学工程学院,辽宁 鞍山 114051
Author(s):
QIN YuFANG Zhigang*ZHANG WeiLI LihongLIAO Wei
School of Chemical Engineering,University of Science and Technology Liaoning,Anshan Liaoning 114051,China
关键词:
团簇Co3NiB 热力学稳定性 催化析氢 前线轨道理论 密度泛函理论
Keywords:
cluster Co3NiB thermodynamic stability catalytic hydrogen evolution the frontier molecular orbital theory density functional theory
分类号:
O 641.12
DOI:
10.16357/j.cnki.issn1000-5862.2020.01.10
文献标志码:
A
摘要:
为深入探究非晶态合金Co-Ni-B 3元体系的催化活性,基于密度泛函理论在B3LYP/Lanl2dz水平下对团簇Co3NiB的初始构型进行全参数优化,依据前线轨道理论对团簇计算所得优化构型的催化析氢反应机理进行研究,并通过分析各优化构型的03前线轨道图和前线轨道能级差探究出团簇在催化水解析氢时的反应活性,从而确定团簇Co3NiB催化析氢活性最好的结构模型.研究结果表明:构型3(3)与3(1)不仅在与水分子反应吸附氢原子
Abstract:
In order to investigate the catalytic properties of amorphous Co-Ni-B alloy system,based on density functional theory,the initial configurations of cluster Co3NiB are optimized at B3LYP/Lanl2dz level.Based on the frontier orbital theory,the catalytic hydrogen evolution mechanism of the optimized configurations are studied.The reaction activity of cluster Co3NiB in catalytic hydrogen evolution is explored by analyzing the frontier orbital diagram and the energy level difference of the frontier orbital of the optimized configurations,and the best structure model of cluster Co3NiB catalytic hydrogen evolution activity is determined.The results show that configurations 3(3) and 3(1) not only exhibit good catalytic effect in the process of adsorbing hydrogen atoms by reacting with water molecules,but also show good catalytic ability in the process of desorption when compared with other configurations,so configurations 3(3) and 3(1) are the best structural models of cluster Co3NiB to catalyse the hydrogen evolution reaction.

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备注/Memo

备注/Memo:
收稿日期:2019-08-17
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(201910146032,201910146034,201910146037)和辽宁省大学生创新创业训练计划(201910146039)资助项目.
通信作者:方志刚(1964-),男,辽宁鞍山人,教授,博士,博士生导师,主要从事量子化学、物理化学及表面催化研究.E-mail:lnfzg@163.com
更新日期/Last Update: 2020-02-10