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Abstract:
Si-doped hexagonal boron nitride nanosheets (Si-BNNS) and nanotubes (Si-BNNT) have been investigated by first-principle methods. The strong interaction between the silicon atom and the hexagonal boron nitride nanosheet or nanotube with a boron vacancy indicates that such nanocomposites should be very stable. The significant charge transfer from the Si-BNNS substrate to the O-2 molecule, which could occupy the antibonding 2 pi* orbitals of O-2, results in the activation of the adsorbed O-2. The catalytic activity of the Si-BNNS for CO oxidation is explored and the calculated barrier (0.29 eV) of the reaction CO + O-2 -> CO2 + O is much lower than those on the traditional noble metals. This opens a new avenue to fabricate low cost and high activity boron nitride-based metal-free catalysts.
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN: 1463-9076
Year: 2015
Issue: 2
Volume: 17
Page: 888-895
4 . 4 4 9
JCR@2015
2 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:265
JCR Journal Grade:1
CAS Journal Grade:2
Cited Count:
WoS CC Cited Count: 89
SCOPUS Cited Count: 92
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
Affiliated Colleges: