Single Pt atom stabilized on nitrogen doped graphene: CO oxidation readily occurs via the tri-molecular Eley-Rideal mechanism

被引：98

作者：

Zhang, Xilin ^{[1
]}

Lu, Zhansheng ^{[1
,2
]}

Xu, Guoliang ^{[1
]}

Wang, Tianxing ^{[1
]}

Ma, Dongwei ^{[3
]}

Yang, Zongxian ^{[1
,2
]}

Yang, Lin ^{[4
]}

机构：

[1] Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Peoples R China

[2] Collaborat Innovat Ctr Nano Funct Mat & Applicat, Suzhou, Henan Province, Peoples R China

[3] Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China

[4] Henan Normal Univ, Sch Chem & Chem Engn, Xinxiang 453007, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 30期

基金：

中国国家自然科学基金;

关键词：

CATALYTIC-OXIDATION; EMBEDDED GRAPHENE; NANOPARTICLES;

D O I：

10.1039/c5cp01922b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Single-atom catalysts, especially with single Pt atoms, have attracted more and more attention due to their high catalytic activity for CO oxidation. The outstanding stability and catalytic activity of a single Pt atom supported on nitrogen doped graphene (Pt/NG) are revealed using first-principles calculations. We find that the stability of a Pt atom on the NG can be promoted by picking an appropriate doping configuration. The exceptionally stable Pt/NG catalyst exhibits excellent catalytic activity for CO oxidation via a new tri-molecular Eley-Rideal mechanism (2CO + O-2 -> OCO-OCO -> 2CO(2)) with an energy barrier of 0.16 eV for the rate-limiting step of OCO-OCO dissociation, which is more preferable than the other two normal Langmuir-Hinshelwood and Eley-Rideal mechanisms.

引用

页码：20006 / 20013

页数：8

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