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[1]刘扬,安立宝,龚亮.Fe掺杂石墨烯表面吸附Au:第一性原理[J].南京工业大学学报(自然科学版),2018,40(03):109-114.[doi:10.3969/j.issn.1671-7627.2018.03.018]
 LIU Yang,AN Libao,GONG Liang.Adsorption of Au on Fe-doped graphene:the first principles[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2018,40(03):109-114.[doi:10.3969/j.issn.1671-7627.2018.03.018]
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Fe掺杂石墨烯表面吸附Au:第一性原理()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
40
期数:
2018年03期
页码:
109-114
栏目:
出版日期:
2018-05-20

文章信息/Info

Title:
Adsorption of Au on Fe-doped graphene:the first principles
文章编号:
1671-7627(2018)03-0109-06
作者:
刘扬安立宝龚亮
华北理工大学 机械工程学院,河北 唐山 063210
Author(s):
LIU YangAN LibaoGONG Liang
College of Mechanical Engineering,North China University of Science and Technology,Tangshan 063210,China
关键词:
第一性原理 石墨烯 Fe掺杂 Au吸附
Keywords:
the first principles graphene Fe doping Au adsorption
分类号:
TB321
DOI:
10.3969/j.issn.1671-7627.2018.03.018
文献标志码:
A
摘要:
采用第一性原理对Au在Fe掺杂石墨烯表面的吸附特性进行研究,计算掺杂Fe前后石墨烯对Au的吸附能以及石墨烯的局部态密度和电荷分布。结果表明:掺杂Fe增强了Au在石墨烯表面的吸附能,提高了Au与石墨烯间的电荷转移。掺杂Fe后,Fe与Au间形成了共价键,Au与石墨烯间由物理吸附转变为化学吸附。此外,自旋极化计算结果显示Fe掺杂石墨烯-Au体系中自旋向上态密度和自旋向下态密度关于费米能级对称,说明Fe掺杂不会使体系产生磁矩而影响材料性能。此类掺杂有望改善石墨烯载Au纳米颗粒催化剂的催化性能。
Abstract:
The first principles method was used to study the adsorption properties of Au atoms on Fe-doped graphene.The adsorption energy of Au atoms on graphene before and after Fe doping, as well as the partial density of state and charge distribution of graphene were calcutated.Results showed that doping Fe atoms could increase adsorption energy of Au atoms on graphene and enhance charge transfer between Au atoms and graphene.The improvement was mainly due to the formation of covalent bonds between Fe atoms and Au atoms after Fe doping,which converted the physical adsorption between Au and Fe atoms to a chemical one.Besides,the spin-polarized calculation results showed that spin-up and spin-down density of states were symmetrical about Fermi level for the system of Fe-doped graphene and the adsorbed Au atom,which meant that no magnetic moment existed in the system and consequently the properties of the material would not change.Therefore,doping Fe could improve the catalytic performance of graphene-supported Au nanoparticle catalysts.

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备注/Memo

备注/Memo:
收稿日期:2017-06-05
基金项目:国家自然科学基金(51172062, 51472074); 河北省引进海外高层次人才“百人计划”(E2012100005); 华北理工大学研究生创新项目(2017S26)
作者简介:刘扬(1994—),男,河南濮阳人,硕士,主要研究方向为碳纳米材料; 安立宝(联系人),教授,E-mail: lan@ncst.edu.cn.
引用本文:刘扬,安立宝,龚亮.Fe掺杂石墨烯表面吸附Au:第一性原理[J].南京工业大学学报(自然科学版),2018,40(3):109-114..
更新日期/Last Update: 2018-05-31