CO oxidation catalyzed by the single Co atom embedded hexagonal boron nitride nanosheet: a DFT-D study

被引：98

作者：

Lu, Zhansheng ^{[1
,2
]}

Lv, Peng ^{[1
]}

Liang, Yanli ^{[1
]}

Ma, Dongwei ^{[3
]}

Zhang, Yi ^{[1
]}

Zhang, Wenjin ^{[1
]}

Yang, Xinwei ^{[1
]}

Yang, Zongxian ^{[1
,4
]}

机构：

[1] Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Peoples R China

[2] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA

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

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

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 31期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; TRANSITION-METAL SURFACES; DOPED GRAPHENE; ELEY-RIDEAL; AU; ACTIVATION; ADSORPTION; MONOLAYER; MOLECULES; KINETICS;

D O I：

10.1039/c6cp02221a

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：

A single metal atom stabilized on two dimensional materials (such as graphene and h-BN) exhibits extraordinary activity in the oxidation of CO. The oxidation of CO by molecular O-2 on a single cobalt atom embedded in a hexagonal boron nitride monolayer (h-BN) is investigated using first-principles calculations with dispersion-correction. It is found that the single Co atom prefers to reside in a boron vacancy and possesses great stability. There are three mechanisms for CO oxidation: the traditional Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms and the termolecular Eley-Rideal (TER) mechanism proposed recently. Given the relatively small reaction barriers of the rate-limiting steps for the ER, LH and TER mechanisms (0.59, 0.55 and 0.41 eV, respectively), all three mechanisms are able to occur at low temperature. The current study may provide useful clues to develop low cost single atom catalysts.

引用

页码：21865 / 21870

页数：6

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