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A theoretical study of the reactivity of Cu2O(111) surfaces: the case of NO dissociation

Author:
Kishi, Hirofumi  Padama, Allan Abraham Bustria  Arevalo, Ryan Lacdao  Moreno, Joaquin Lorenzo Valmoria  Kasai, Hideaki  Taniguchi, Masashi  Uenishi, Mari  Tanaka, Hirohisa  Nishihata, Yasuo  


Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER


Issue Date:
2012


Abstract(summary):

We compare the electronic properties of Cu(111) and Cu2O(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 Cu2O 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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