Exploration of High-Performance Single-Atom Catalysts on Support M1/FeOx for CO Oxidation via Computational Study

被引：221

作者：

Li, Fengyu ^{[1
]}

Li, Yafei ^{[1
]}

Zeng, Xiao Cheng ^{[2
]}

Chen, Zhongfang ^{[1
]}

机构：

[1] Univ Puerto Rico, Dept Chem, San Juan, PR 00931 USA

[2] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

来源：

ACS CATALYSIS | 2015年 / 5卷 / 02期

基金：

美国国家科学基金会;

关键词：

single-atom catalyst; nonprecious metal; CO oxidation; density functional theory; Langmuir-Hinshelwood mechanism; ACTIVE CATALYST; AU; FE; PD; IR-1/FEOX; MECHANISM; HYDROGEN; POINTS; SITES;

D O I：

10.1021/cs501790v

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：

Inspired by the recently discovered highly active CO oxidation catalyst Pt-1/FeOx [Qiao, B.; Wang, A.; Yang, X.; Allard, L. F.; Jiang, Z.; Cui, Y.; Liu, J.; Li, J.; Zhang, T. Nat. Chem. 2011, 3, 634-641], we systemically examined various single-atom catalysts M-1/FeOx (M = Au, Rh, Pd, Co, Cu, Ru and Ti) by means of density functional theory (DFT) computations, aiming at developing even more efficient and low-cost nanocatalysts for CO oxidation. Our computations identified five single-atom catalysts, namely the oxygen-defective Rh-1/FeOx and Pd-1/FeOx, Ru-1/FeOx with or without oxygen vacancy, and vacancy-free Ti-1/FeOx and Co-1/FeOx, which exhibit improved overall catalytic performance compared to Pt-1/FeOx for the CO oxidation via a Langmuir-Hinshelwood (LH) mechanism. These theoretical results provide new guidelines to design even more active and/or cost-effective heterogeneous catalysts for CO oxidation.

引用

页码：544 / 552

页数：9

共 52 条

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