A theoretical study of the reactivity of Cu2O(111) surfaces: the case of NO dissociation.
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.
Department of Precision Science and Technology and Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka, Japan.
Hirofumi
H
Kishi
Allan Abraham Bustria
AA
Padama
Ryan Lacdao
RL
Arevalo
Joaquin Lorenzo Valmoria
JL
Moreno
Hideaki
H
Kasai
Masashi
M
Taniguchi
Mari
M
Uenishi
Hirohisa
H
Tanaka
Yasuo
Y
Nishihata