Adsorption dynamics of O2 on Cu(100)

Alatalo, M.; Puisto, Antti; Pitkänen, H.; Foster, Adam S.; Laasonen, Kari

doi:10.1016/j.susc.2005.11.058

Cited by 22 publications

(15 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has been reported that oxygen-induced reconstructed Cu (100) surface shows repulsive characteristics to oxygen molecules, 74 which implies that the sub-surface oxygen atoms may induce a strong barrier for further dissociation of oxygen molecules. Therefore, higher surface temperatures or long-time scaled methods are needed for this investigation.…”

Section: Oxidation Of Cu(100) Surfacesmentioning

confidence: 99%

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

et al. 2011

View full text Add to dashboard Cite

Presented is a charge optimized many body potential (COMB) for metallic copper and copper oxide systems based on an extended Tersoff formalism coupled with variable charge electrostatics. To faithfully reproduce interactions between molecular oxygen and the metal surface, the potential includes atomic polarizabilities via both a point dipole model and dynamic partial charges, both of which are equilibrated through an extended Lagrangian scheme. The potential is fit to a training set composed of both experimental and ab initio computational data for cohesive energies, formation enthalpies, elastic properties and surface energies of several metallic and oxide phases as well as bond dissociation energies for molecular oxygen and several of its anions. The potential is used in molecular dynamics simulations to model the Cu(111)||Cu 2 O(100) interface and the oxidation of the Cu(100) surface.

show abstract

Section: Oxidation Of Cu(100) Surfacesmentioning

confidence: 99%

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

et al. 2011

View full text Add to dashboard Cite

show abstract

“…However, the limiting factor for the oxidation of Cu( 100) is the dissociation and on-surface diffusion of the oxygen molecule. The dissociation of the oxygen molecule, although almost barrierless on the clean Cu(100) 124 , is blocked by the on-surface oxygen on the reconstructed surface 248 , and requires the diffusion of the oxygen molecule towards either a high-Cu concentration area 153 or vacancies and surface defects 249,250 where the dissociation barrier is lower. Diffusion of O and Cu atoms on the MR reconstructed surface is slow, having barriers of 1.4 eV for oxygen and 2.0 eV for Cu 153 .…”

Section: Oxide Nano-islands: Cu(100)mentioning

confidence: 99%

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

Gattinoni

Michaelides

2015

Surface Science Reports

280

258

View full text Add to dashboard Cite

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.

show abstract

“…It should also be noted that the nature of the dissociative adsorption dynamics is completely different from the dynamics on the clean surface as the barriers on the clean surface were of the order of magnitude smaller than in this case. 27 Moreover, when a small amount of oxygen is already adsorbed on the clean Cu͑100͒ surface, the on-surface oxygen atoms block the adsorption of O 2 , 28 lowering the sticking probability. These trends agree with our experimental data.…”

Section: A Adsorption Dynamics Of Omentioning

confidence: 99%

Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100)

et al. 2007

Self Cite

View full text Add to dashboard Cite

Adsorption dynamics of O 2 on Cu͑100͒ and on reconstructed Cu͑100͒-͑2 ͱ 2 ϫ ͱ 2͒R45°-O at 300 and 553 K have been investigated by employing a supersonic molecular-beam surface-scattering technique. Experimental results suggest that an activated direct adsorption channel is operative on the clean Cu͑100͒, whereas the adsorption of O 2 on the reconstructed Cu͑100͒ is mediated either by a precursor state or by steering effects. First-principles molecular-dynamics simulations and potential-energy surface calculations show that the nature of the adsorption dynamics of O 2 is different between the clean and reconstructed Cu͑100͒ surfaces. The O 2 molecule is likely to diffuse away from the reconstructed area or to completely desorb from the surface, while in the case of the clean Cu͑100͒ surface, the adsorption occurs through a direct dissociative trajectory. We also find that in the case of the reconstructed surface, the steering occurs higher over the surface and that the recoil effect does not modify the surface as much as in the case of the clean surface. Moreover, the mobility of O and Cu adatoms on the reconstructed Cu surface is significantly lower than that on the clean surface both in the direction of the missing rows and in the direction perpendicular to them.

show abstract

Adsorption dynamics of O2 on Cu(100)

Cited by 22 publications

References 29 publications

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

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

Adsorption and diffusion dynamics of atomic and molecular oxygen on reconstructed Cu(100)

Contact Info

Product

Resources

About