Journal
TOPICS IN CATALYSIS
Volume 57, Issue 10-13, Pages 1032-1041Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-014-0267-7
Keywords
Oxidation reactions; Oxygen activation; Oxygen adsorption; Hexagonal boron nitride; Nickel; Copper
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Funding
- Elements Science and Technology Project of Ministry of Education, Culture, Sports, Science and Technology, Japan (MEXT) on Nano-hybridized Precious metal-free Catalysts for Chemical Energy Conversion''
- MEXT program Elements Strategy Initiative to Form Core Research Center''
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Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN pi bands.
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