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2-x/Au(111) surfaces, we took into account the area covered by the oxide NPs and the concentration of O vacancies. It was assumed that all the atoms of a flat Cu(100) surface are active in the WGS reaction. This is a common assumption (17, 18).
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2/Au(111) were modeled by means of the supercell approach with three-layer gold slabs and an 11 Å vacuum between the slabs (11). The top layer of the Au substrate, the oxide nanostructures, and the adsorbates were allowed to fully relax.
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2/Au(111) were modeled by means of the supercell approach with three-layer gold slabs and an 11 Å vacuum between the slabs (11). The top layer of the Au substrate, the oxide nanostructures, and the adsorbates were allowed to fully relax.
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25
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113, 7756 (1992).
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113, 7756 (1992).
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The work performed at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under contract DE-AC02-98CH10886. J.E. and M.P. are grateful to Intevep for partial support of the work carried out at the Universidad Central de Venezuela.
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The work performed at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under contract DE-AC02-98CH10886. J.E. and M.P. are grateful to Intevep for partial support of the work carried out at the Universidad Central de Venezuela.
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