A first-principles study of CO dissociative adsorption on iron nanoparticles supported on doped graphene

被引：6

作者：

Kim, Sol ^{[1
]}

Jhi, Seung-Hoon ^{[1
]}

机构：

[1] POSTECH, Dept Phys, Pohang 790784, South Korea

来源：

SOLID STATE COMMUNICATIONS | 2015年 / 223卷

基金：

新加坡国家研究基金会;

关键词：

Fe-13; nanoparticle; Graphene; d-band center and hybridization; First-principles; DECOMPOSITION; CATALYSTS;

D O I：

10.1016/j.ssc.2015.09.009

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We study Fe-13 nanoparticles supported on doped graphene and investigate the dissociative adsorption of CO on the nanoparticles using first-principle calculations. It is found that boron doping enhances the binding energy of Fen on the graphene but nitrogen doping reduces it. We show that difference in the work-function and subsequently in the charge transfer causes such behavior in the binding energies. Calculated d-band width and d-band center are well correlated with the Fe binding energy, mostly because of the orbital hybridization effect. We also show that the dissociative adsorption of CO on the Fe-graphene substrate is strongly correlated with the d-band center, which is in turn modulated by the doping concentration. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：50 / 53

页数：4

共 26 条

[1] LINEAR FREE-ENERGY RELATIONSHIPS FOR C1-OXYGENATE DECOMPOSITION ON TRANSITION-METAL SURFACES [J].