期刊
ACS APPLIED MATERIALS & INTERFACES
卷 5, 期 21, 页码 10404-10408出版社
AMER CHEMICAL SOC
DOI: 10.1021/am404321x
关键词
hexagonal-BN monolayer; heterostructure; catalysis; DFT
资金
- IBIQuS project
- CSIR [09/080 (0787)/2011-EMR-I]
- Department of Atomic Energy, Government of India (DAE)
The hexagonal boron nitride (h-BN) is traditionally considered to be inert. In sharp contrast to the inert behavior of freestanding hexagonal boron nitride (h-BN), we propose the catalytic property of h-BN monolayer on Ni(111) substrate using first-principles density functional theory investigation. The interaction of O-2 molecule with the h-BN /Ni(111) substrate results in nondissociative adsorption of the molecule along with elongation of the O-O bond. This can be considered as the activated state of the O-2 molecule. Further interaction of this complex viz O-2-h-BN/Ni(111) with an incoming CO molecule leads to the spontaneous formation of CO2. Interestingly, the CO adsorption on the h-BN/Ni(111) substrate was found to be unfavorable, thereby implying the oxidation of CO selectively through Eley-Rideal (ER) mechanism.
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