Journal
CATALYSIS SCIENCE & TECHNOLOGY
Volume 6, Issue 18, Pages 6886-6892Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cy00672h
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Funding
- National Science Foundation of China [21503046, 21373206]
- China Postdoctoral Science Foundation [2013M540928]
- National Basic Research Program of China [2013CB834603]
- Natural Science Foundation of Guizhou Province of China [QKJ[2015]2122]
- Natural Science foundation of Department of Education of Guizhou Province [QJTD[2015]55, ZDXK[2014]18]
- GZEU startup package
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Significant progress has recently been made in single-atom catalysis involving noble metals. We report here a theoretical investigation of the catalytic mechanism of CO oxidation of a non-noble metal single-atom catalyst (SAC) Ni-1/FeOx using density functional theory (DFT). The calculated results show that this new SAC Ni-1/FeOx has a high catalytic activity at room temperature for CO oxidation. CO adsorption strength is a key factor in determining catalytic activity for CO oxidation. Compared with noble-metal catalysts Pt-1/FeOx and Ir-1/FeOx, the catalytic activity for CO oxidation of Ni-1/FeOx is found to be comparable to that of Pt-1/FeOx, but is considerably higher than that of Ir-1/FeOx. Our theoretical prediction of this new non-noble meta lNi(1)/FeOx catalyst with high catalytic activity for CO oxidation at room temperature may find practical applications. The theoretical investigation provides a fundamental understanding of the catalytic mechanism of singly-dispersed surface atoms and helps to stimulate further experimental studies on highly active non-noble metal single-atom catalysts.
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