A theoretical study of the reactivity of Cu2O(111) surfaces: the case of NO dissociation |
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Authors: | Kishi Hirofumi Padama Allan Abraham Bustria Arevalo Ryan Lacdao Moreno Joaquin Lorenzo Valmoria Kasai Hideaki Taniguchi Masashi Uenishi Mari Tanaka Hirohisa Nishihata Yasuo |
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Institution: | Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan. |
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Abstract: | We compare the electronic properties of Cu(111) and Cu(2)O(111) surfaces in relation to the dissociation of NO using first principles calculations within density functional theory. We note a well-defined three-fold site on both O- and Cu-terminated Cu(2)O surfaces which is verified as the active site for the adsorption and dissociation of NO. The interaction of Cu with O atoms results in the forward shifting of the local density of states and formation of unoccupied states above the Fermi level, compared to the fully occupied d band of pure Cu. These results give valuable insights in the realization of a catalyst without precious metal for the dissociation of NO. |
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