Phosphomolybdic acid supported single-metal-atom catalysis in CO oxidation: first-principles calculations

被引：34
|
作者：
Yu, Ming-an [1 ]
Feng, Yingxin [1 ]
Gao, Liye [1 ]
Lin, Sen [1 ]
机构：
[1] Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Fujian, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 31期
基金：
中国国家自然科学基金;
关键词：
DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; LOW-TEMPERATURE; SELECTIVE HYDROGENATION; BASIS-SET; AG; PD; AU; CU;
D O I：
10.1039/c8cp03916j
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：
CO oxidation on phosphomolybdic acid (H3PMo12O40, PMA) supported single-metal atom (M = Pt, Au, Co, Cu, Fe, Ir, Ni, Os, Pd, Ag, Rh, and Ru) (M-PMA) catalysts is studied by density-functional-theory (DFT) calculations. Adsorption of CO and O-2 on M-PMA is investigated. Based on electronic structure analysis, O-2 is activated by the single-metal-atom active center. The Langmuir-Hinshelwood mechanism is systematically explored for CO oxidation on M-PMA, and it is found that M-PMAs have high reactivity toward CO oxidation. The Mars-van Krevelen mechanism is also investigated and it is shown to be less likely to be responsible. Our DFT findings will provide useful insight for designing stable, highly active heteropolyacid-supported single-metal-atom catalysts.
引用
收藏
页码：20661 / 20668
页数：8
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