Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 33, Pages 17319-17326Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4055445
Keywords
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Funding
- National Natural Science Foundation of China [21203026]
- Natural Science Foundation of Fujian Province, China [2012J05022]
- Science & Technology Development Foundation of Fuzhou University [2012-XY-7]
- Petroleum Research Fund [48797-ND6]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0910828] Funding Source: National Science Foundation
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By means of first-principles computation, metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) doped hexagonal boron nitride nanosheets (h-BNNSs) have been systematically investigated. The strong interaction between the metal atoms and defect sites in h-BNNS, such as the boron vacancy and nitrogen edge, suggests that metal doped h-BN nanosheets (M-BNNSs) should be stable under high temperatures. The catalytic activity of Co doped h-BNNS is also investigated by using CO oxidation as a probe, and the calculated low barrier suggests that the Co-BNNS is a viable catalyst for CO oxidation. Based on electronic structure analysis, the catalytic capacity of Co-BNNS is attributed to the strong mixing between the cobalt 3d orbitals and oxygen 2p orbitals, which activates the adsorbed molecular or atomic oxygen.
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