High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration

被引：46
|
作者：
Li, Fengyu [1 ]
Li, Lei [2 ]
Liu, Xinying [3 ]
Zeng, Xiao Cheng [2 ]
Chen, Zhongfang [1 ]
机构：
[1] Univ Puerto Rico, Dept Chem, Inst Funct Nanomat, Rio Piedras Campus, San Juan, PR 00931 USA
[2] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA
[3] Univ South Africa, Mat & Proc Synth, Coll Sci Engn & Technol, Johannesburg, South Africa
来源：
CHEMPHYSCHEM | 2016年 / 17卷 / 20期
关键词：
CO oxidation; density functional calculations; heterogeneous catalysis; Langmuir-Hinshelwood mechanism; single-atom catalysts; RHODIUM-BASED CATALYSTS; PREFERENTIAL OXIDATION; REACTION-MECHANISMS; CARBON-MONOXIDE; ACTIVE-SITES; ADSORPTION; AU; 1ST-PRINCIPLES; CEO2(111); STATE;
D O I：
10.1002/cphc.201600540
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：
By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO2(111), TiO2(110) and Al2O3(001) surfaces. The heterogeneous system Ru-1/CeO2 has very high stability, as indicated by the strong binding energies and high diffusion barriers of a single Ru atom on the ceria support, while the Ru atom is rather mobile on TiO2(110) and Al2O3(001) surfaces and tends to form clusters, excluding these systems from having a high efficiency per Ru atom. The Ru-1/CeO2 exhibits good catalytic activity for CO oxidation via the Langmuir-Hinshelwood mechanism, thus is a promising single-atom catalyst.
引用
收藏
页码：3170 / 3175
页数：6
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