Adsorption of CO on the ordered Ni3Al(111) surface

Linke, R.; Pelster, T.; Tanemura, Masaki; Becker, Conrad; Wandelt, K.

doi:10.1016/s0039-6028(98)00010-7

Cited by 6 publications

(4 citation statements)

References 18 publications

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“…This contribution is attributed to CO adsorbed in hollow sites, in agreement with previous experimental results. 59 This assignment is confirmed by the DFT results. The only stable sites at low CO coverage, i.e., for the ͑1 ϫ 1͒-1CO structure, are the Ni threefold hollow sites.…”

Section: Discussionsupporting

confidence: 71%

“…However, previous experimental results show no indication of CO interacting directly with the surface Al atoms of Ni 3 Al͑111͒. 59 The DFT calculations present a possible explanation. In agreement with the experiments, 59 the preferred adsorption sites are found to be Ni sites only.…”

Section: Discussionmentioning

confidence: 64%

“…The motivation for these structures is a previous experimental study of CO adsorption on Ni 3 Al͑111͒, where occupation of on-top sites were observed at high coverage. 59 As illustrated in Fig. 4, CO molecules occupying hollow sites close to CO in Ni on-top sites in structure B were displaced into Ni bridge sites upon structural optimizations, resulting in six CO molecules in threefold hollow sites, two in Ni bridge sites, and one in a Ni on-top site.…”

Section: B Co-covered Ni 3 Al(111)mentioning

confidence: 96%

“…The experimental results suggest that CO adsorbs in Ni hollow sites at low coverage, forming a ͑2 ϫ 2͒ LEED structure. 58,59 At higher coverage no ordered CO-induced structures are observed. CO presumably occupies Ni on-top sites at these coverages, possibly at the expense of the Ni hollow sites.…”

Section: Introductionmentioning

confidence: 98%

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Adsorption of CO onNi3Al(111)investigated using high-resolution photoemission spectroscopy and density functional theory

et al. 2010

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The adsorption of CO on Ni 3 Al͑111͒ has been studied using high-resolution photoemission spectroscopy and density functional theory. Despite the fact that CO binds to Ni dominated sites only at this surface, CO adsorption induces a shifted contribution in the Al 2p core-level spectra. This contribution moves toward higher binding energy upon increasing CO coverage. The calculations give Al 2p core-level binding energy shifts in good agreement with the experimental values and show that adsorption of CO in the Ni sites induces core-level binding energy shifts for nearby Al atoms located in the two outermost surface layers. The surface Al atoms relax inward upon CO adsorption. At low CO coverage only one peak is observed in the C 1s spectra. This contribution is assigned to CO adsorbed in Ni threefold hollow sites. The calculations predict that CO adsorbs in the hollow sites for coverages up to 0.50 ML with a strong preference for the hcp site above a second layer Al atom at low coverage. At higher CO coverage, an additional contribution appears in the C 1s spectra whereas the other contribution shifts toward higher binding energies. The theoretical results suggest that this behavior is originating from the occupation of Ni on top and Ni bridge sites in addition to hollow sites.

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