A theoretical study of single-atom catalysis of CO oxidation using au embedded 2D h-BN monolayer: A CO-promoted O2 activation

Keke Mao, Lei Li, Wenhua Zhang, Yong Pei, Xiao Cheng Zeng, Xiaojun Wu, Jinlong Yang

Research output: Contribution to journalArticlepeer-review

118 Scopus citations

Abstract

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 × 10 5 s1) than that of bimolecular Langmuir-Hinshelwood (L-H) pathway (4.29 s 1). Further, the quantum BOMD simulation at the temperature of 300 K demonstrates the complete reaction process in real time.

Original languageEnglish (US)
Article number5441
JournalScientific reports
Volume4
DOIs
StatePublished - Jun 25 2014

ASJC Scopus subject areas

  • General

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