Atomic structure of Cu2O(111)

Önsten, Anneli; Göthelid, Mats; Karlsson, Ulf O.

doi:10.1016/j.susc.2008.10.048

Cited by 97 publications

(148 citation statements)

References 59 publications

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“…6. This resembles the rounded pyramidal shape of the Cu atoms observed experimentally using scanning tunneling microscope (STM) byÖnsten et al, [70].…”

Section: Precious Metal Free Catalyst For Exhaust Gassupporting

confidence: 77%

“…From this, it can be assumed that the three-fold site is an active site of the surface in such a way that charges are present in the site that can participate in the bonding process. As mentioned earlier, [70] predicted that unsaturated Cu ions exist on the Cu 2 O(111) surface. They stated that such an interpretation is reasonable as the broken bonds could leave additional charges on the Cu ions resulting in the bright regions.…”

Section: Precious Metal Free Catalyst For Exhaust Gasmentioning

confidence: 73%

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Surface as a Foundation to Realizing Designer Materials

Kasai

Diño

Kojima

et al. 2014

e-J. Surf. Sci. Nanotechnol.

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We entered the 21st Century witnessing several remarkable progress in Science and Technology. Novel materials and devices once considered stuffs of science fiction are, one after another, becoming reality. It would not be an exaggeration to say that we are coming to the Age of Designer Materials -Functional materials that have many varied and competing ground states, allowing us to switch the specific properties using external stimuli, e.g., heat, pressure, electric field, and magnetic field. Here, we present some non-traditional theoretical views developed in our group. The unifying themes are: quantum effects, complexity and functionality. We emphasize the unique role played by the Surface/Interface for providing a special environment (a foundation) for realizing Designer Materials, that are not realizable in the bulk and the strategic choice of particular elements as building blocks, e.g., for Exhaust Purification, Memory Devices and (Nano) Spintronics Applications.

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“…6. This resembles the rounded pyramidal shape of the Cu atoms observed experimentally using scanning tunneling microscope (STM) byÖnsten et al, [70].…”

Section: Precious Metal Free Catalyst For Exhaust Gassupporting

confidence: 77%

Section: Precious Metal Free Catalyst For Exhaust Gasmentioning

confidence: 73%

Surface as a Foundation to Realizing Designer Materials

Kasai

Diño

Kojima

et al. 2014

e-J. Surf. Sci. Nanotechnol.

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“…2a 54,70 . Conversely, annealing in oxygen gives a stoichiometric oxygen-terminated surface (with possibly the loss of the unsaturated copper atoms, Cu CU S in Fig.…”

Section: Cu 2 O Surfacesmentioning

confidence: 99%

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

Gattinoni

Michaelides

2015

Surface Science Reports

271

258

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The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and better understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu 2 O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has been proven to be epitaxial with the surface and to proceed, in most cases, through the formation of oxide nano-islands which, with continuous oxygen exposure, grow and eventually coalesce. We also show how electronic structure calculations have become increasingly useful in helping to characterise the structures and energetics of various Cu oxide surfaces. However a number of challenges remain. For example, it is not clear under which conditions the oxidation of copper in air at room temperature (known as native oxidation) leads to the formation of a cuprous oxide film only, or also of a cupric overlayer. Moreover, the atomistic details of the nucleation of the oxide islands are still unknown. We close our review with a perspective on future work and discuss how recent advances in experimental techniques, bringing greater temporal and spatial resolution, along with improvements in the accuracy, realism and timescales achievable with computational approaches make it possible for these questions to be answered in the near future.

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“…The Cu 2 O(111)-w/o-Cu CUS and Cu 2 O(110):CuO surfaces were found to be the stablest; the former under oxygen-lean and the latter under oxygen-rich conditions. The scanning tunneling microscopy (STM) study of Önsten et al [22] seems to have identified the Cu 2 O(111)-w/o-Cu CUS structure (according to their nomenclature, this surface was labeled as model B of the (1 × 1) terminated surface). In addition, they also observed the ( [23] recently argued in favor of model B, but then the same group of authors also showed that adsorption data of SO 2 strongly suggest model A with the corollary that the surface likely consists of mixture of A and B phases [24].…”

Section: Introductionmentioning

confidence: 99%

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

Gustinčič

Kokalj

2018

Metals

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Abstract:The adsorption of three simple azole molecules-imidazole, triazole, and tetrazole-and Cl on various sites of several Cu 2 O(111)-and Cu 2 O(110)-type surfaces, including Cu and O vacancies, was characterized using density functional theory (DFT) calculations; the three molecules can be seen as models of azole corrosion inhibitors and Cl as a corrosion activator. Both non-dissociative and dissociative adsorption modes were considered for azole molecules; the latter involves the N-H bond cleavage, hence we also addressed the adsorption of H, which is a co-product of the dissociative adsorption. We find that molecules and Cl bind much stronger to unsaturated Cu sites compared to saturated ones. Dissociated molecules bind considerably stronger to the surface compared to the intact molecules, although even the latter can bind rather strongly to specific unsaturated Cu sites. Bader analysis reveals that binding energies of dissociated molecules at various Cu sites correlate with Bader charges of Cu ions before molecular adsorption, i.e., the smaller the Cu charge, the stronger the molecular bonding. All three azole molecules display similar non-dissociative adsorption energies, but significant difference between them appears for dissociative adsorption mode, i.e., dissociated triazole and tetrazole bind much stronger than dissociated imidazole because the former two can form two strong N-Cu bonds, but imidazole cannot due to its incompatible molecular geometry. Dissociative adsorption is consequently favorable only for triazole and tetrazole, but only at oxygen vacancy sites, where it proceeds barrierlessly (or almost so). This observation may suggest that, for imidazole, only the neutral form, but, for triazole and tetrazole, also their deprotonated forms are the active species for inhibiting corrosion under near neutral pH conditions, where copper surfaces are expected to be oxidized. As for the comparison with the Cl-surface bonding, the calculations indicate that only dissociated triazole and tetrazole bind strong enough to rival the Cl-surface bonds.

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Atomic structure of Cu2O(111)

Cited by 97 publications

References 59 publications

Surface as a Foundation to Realizing Designer Materials

Surface as a Foundation to Realizing Designer Materials

Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

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