Selectively strong molecular adsorption on boron nitride monolayer induced by transition metal substrate |
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Authors: | Gyubong Kim Sung Chul Jung Young-Kyu Han |
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Institution: | 1. Division of Material Science, Korea Basic Science Institute, Daejeon 305-806, Republic of Korea;2. Department of Energy and Materials Engineering, Dongguk University-Seoul, Seoul 100-715, Republic of Korea |
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Abstract: | We studied adsorption of several molecules (CO, CO2, H2O, N2O, NO, NO2, and O2) on hexagonal boron nitride (h-BN) monolayers supported on transition metal (TM) surfaces, using density functional calculations. We observed that all the molecules bind very weakly on the pristine h-BN, with binding energies in the range of 0.02–0.03 eV. Interestingly, however, when h-BN is supported on the TM surface, NO2 and O2 become strongly chemisorbed on h-BN, with binding energies of >1 eV, whereas other molecules still physisorbed, with binding energies of ~0.1 eV at most. The electron transfer from TM to pz states of h-BN played a substantial role in such strong bindings of NO2 and O2 on h-BN, as these molecules possess unpaired electrons that can interact with pz states of h-BN. Such selective molecular binding on h-BN/TM originates from the peculiar distribution of the spin-polarized highest occupied and lowest unoccupied molecular orbitals of NO2 and O2. Strong molecular adsorption and high selectivity would make the h-BN/TM system possible for a variety of applications such as catalysts and gas sensors. |
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Keywords: | Density functional calculations Boron nitride Transition metal substrate Catalyst Gas sensor |
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