首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Chen Xuan ,Deng Kai-Ming. Theoretical study of the adsorptions of O2 and CO as well as the CO oxidation on Au7 cluster [J]. J. At. Mol. Phys., 2020, 37: 337 (in Chinese) [陈宣,邓开明. Au7团簇吸附O2和CO及其对CO的催化反应机理研究 [J]. 原子与分子物理学报, 2020, 37: 337]
 
Au7团簇吸附O2和CO及其对CO的催化反应机理研究
Theoretical study of the adsorptions of O2 and CO as well as the CO oxidation on Au7 cluster
摘要点击 96  全文点击 21  投稿时间:2019-05-31  修订日期:2019-06-27
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   金团簇,CO氧化,吸附,密度泛函理论
英文关键词   Au cluster, CO oxidation, Adsorption, Density functional theory
基金项目   国家自然科学基金
作者单位E-mail
陈宣 南京信息工程大学 siyuchenfly@163.com 
邓开明 南京理工大学 kmdeng@mail.njust.edu.cn 
中文摘要
    本文采用密度泛函理论,研究了Au7团簇催化CO的氧化反应机理。研究发现,二维平面结构的Au7团簇更容易吸附CO和O2分子。Au7团簇吸附一个O2分子的吸附能为0.64 eV,但在吸附多个O2分子时,平均吸附能有了明显的下降,表明Au7团簇进行多吸附O2分子的可能性不大。Au7团簇吸附一个CO分子的吸附能为1.26 eV,且在吸附多个CO分子时,平均吸附能虽有减少,但减小的幅度不大,说明Au7团簇有可能吸附多个CO分子。此外,在Au7团簇催化CO的氧化反应过程中,整个反应克服的最高势垒仅为0.34 eV,说明Au7团簇有望成为良好的CO氧化催化剂。
英文摘要
    CO oxidation on the Au7 cluster is investigated by systematic density functional theory calculations. It is found that CO and O2 tend to adsorb on the Au7 cluster with two-dimensional structure. The adsorption energy for the O2 molecule is 0.64 eV. However, when more than one oxygen molecule is adsorbed, the average adsorption energy is reduced, indicating the Au7 cluster is difficulty to bind a high number of oxygen molecules. The adsorption energy for the CO molecule is 1.26 eV, and this system shows a remarkable capacity to bind a high number of CO molecules by the average adsorption energy. Moreover, the reaction energy barrier of CO oxidation reaction on Au7 cluster is only 0.34 eV, suggesting that Au7 cluster may be the most promising catalyst for CO oxidation.

您是第 3351848 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计