[1]张 会,朱 佳,樊跃华,等.MgO(001)表面负载CrW2O9团簇构型和电子结构的理论研究[J].江西师范大学学报(自然科学版),2017,(04):429-437.
 ZHANG Hui,ZHU JIA,FAN Yuehua,et al.Theoretical Study on the Geometry and Electronic Structure of CrW2O9 Clusters Supported on the MgO(001)Surface[J].Journal of Jiangxi Normal University:Natural Science Edition,2017,(04):429-437.
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MgO(001)表面负载CrW2O9团簇构型和电子结构的理论研究()
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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:
2017年04期
页码:
429-437
栏目:
出版日期:
2017-09-01

文章信息/Info

Title:
Theoretical Study on the Geometry and Electronic Structure of CrW2O9 Clusters Supported on the MgO(001)Surface
作者:
张 会朱 佳樊跃华章永凡
1.江西师范大学化学化工学院,江西 南昌 330022; 2.福州大学化学学院,福建 福州 350116
Author(s):
ZHANG HuiZHU JIAFAN YuehuaZHANG Yongfan
1.College of Chemistry and Chemical Engineering,Jiangxi Normal University,Nanchang Jiangxi 330022,China; 2.College of Chemistry,Fuzhou University,Fuzhou Fujian 350116,China
关键词:
CrW2O9团簇 MgO(001)表面 密度泛函理论 构型和电子结构
Keywords:
CrW2O9 clusters MgO(001)surface density functional theory geometry and electronic structure
分类号:
O 641
文献标志码:
A
摘要:
采用基于第一性原理的分子动力学与量子力学相结合的方法,对CrW2O9团簇在MgO(001)完整表面的吸附构型、稳定性以及电子结构进行了系统的研究.研究结果表明,CrW2O9团簇通过Cr、W以及O原子与MgO(001)表面作用,并可能以六元环、帽状或双环结构沉积在MgO(001)表面,其中热力学最稳定的吸附构型为CrW2O9团簇以六元环的结构吸附在MgO(001)完整表面.吸附后,有较多的电子从表面转移到团簇,与W3O9/MgO(001)体系相比,CrW2O9团簇的电子态出现在MgO(001)表面的带隙中,且主要为Cr 3d轨道的贡献,这将对体系的催化性能产生显著影响.
Abstract:
The configuration,stability and electronic structure of CrW2O9 clusters deposited on the MgO(001)surface have been investigated using first-principles molecular dynamic simulations combined with quantum mechanical calculations.The results show that,the CrW2O9 clusters interact with the MgO(001)surface by Cr,W,O atoms and the CrW2O9 clusters assume three different structures including six-number ring,cap-shaped and dual-ring structures when deposited on MgO(001)surface.The most stable configuration is that CrW2O9 cluster adsorption on the perfect MgO(001)surface with a six-number ring.After deposition,obvious electrons are transferred from MgO(001)surface to the CrW2O9 cluster.Compared with W3O9/MgO(001)system,the states of CrW2O9 cluster appear in the gap of MgO(001)surface,mainly derived from Cr 3d state,which will have significant impacts on the catalytic properties.

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备注/Memo

备注/Memo:
收稿日期:2016-11-25基金项目:国家自然科学基金(21403094),江西省自然科学基金(20142BAB216031)和江西师范大学博士启动基金资助项目.通信作者:朱 佳(1984-),女,湖南益阳人,讲师,博士,主要从事复杂固体表/界面体系电子结构的理论研究.E-mail:jia_zhu@jxnu.edu.cn
更新日期/Last Update: 1900-01-01