Journal
SCIENTIFIC REPORTS
Volume 4, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/srep05441
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Funding
- NKBRPC [2011CB921400, 2012CB922001]
- NSFC [51172223, 21121003, 21103156, 21233007]
- Strategic Priority Research Program of CAS [XDB01020300]
- One-Hundred Talent Project of CAS, the Fundamental Research Funds for the Central Universities [WK2060190025, WK2060140014]
- National Program for Support of Top-notch Young Professional
- Shanghai-SCC
- USTC-SCC
- CAS-SCC
- ARL [W911NF1020099]
- USTC for (1000 Talents Program) Qianren-B summer research
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The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O-2 molecule is activated by two pre-adsorbed CO molecules. The formed OCOAuOCO intermediate dissociates into two CO2 molecules synchronously, which is the rate-limiting step with an energy barrier of 0.47 eV. By using the micro-kinetic analysis, the CO oxidation following the tri-molecular E-R reaction pathway entails much higher reaction rate (1.43 x 10(5) s(-1)) than that of bimolecular Langmuir-Hinshelwood (L-H) pathway (4.29 s(-1)). Further, thequantum BOMD simulation at the temperature of 300 K demonstrates the complete reaction process in real time.
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