Adsorption, diffusion, and vibration of oxygen on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Ag</mml:mi><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>

Rawal, Takat B.; Hong, Sampyo; Pulkkinen, Aki; Alatalo, M.; Rahman, Talat S.

doi:10.1103/physrevb.92.035444

Cited by 22 publications

(31 citation statements)

References 67 publications

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“…At variance with our conclusions, Hahn and Ho [43] indicated that S features were related to O adatoms at hollow and short-bridge (SB) sites, which were generated by dissociating chemisorbed O 2 with voltage pulses at 13 K. Oxygen at the SB site was said to generate a two-lobe rather than a circular feature, and to be able to jump from one SB to another on a neighbouring row without falling into the much deeper potential wells in-between. Our STM simulations indicate, however, that O adatoms at SB sites should appear as protruding features in the STM image with ~1 Å of height from the surface (not shown here), but also that this site is unstable with respect to lateral displacements [48]. The results of ref.…”

Section: Simulated Stm Images 11 Isolated O Adatomsmentioning

confidence: 47%

“…we have carried out density functional theory based calculations to obtain the following for various configurations of the O/Ag(110) system: relaxed (ionically) geometry, energetics and activation energy barriers of several relevant phenomena (adsorption, vacancy formation, diffusion), and simulated STM images. Note that these detailed results have not been reported in our earlier publication [48]. We discuss first the simulated STM images.…”

Section: B Dft and Kmc Simulationsmentioning

confidence: 85%

“…For completeness, we also depict the number of events for O 2 dissociation, which is a prerequisite for the vacancy formation process. As evident from the dotted blue curve, the maximum of O 2 dissociation events occurs at 157 K (for which the activation energy barrier is 0.42 eV [48]). Therefore, one could expect that, at T≥157 K, surface Ag atoms feel strong attractive interaction with the dissociated oxygen, which may enable the formation of "embedded" O-Ag-O complexes (note that the formation of O-Ag-O complex is a spontaneous process on Ag(110)), and thus initiate the process of Ag vacancy formation.…”

Section: Kinetics Of Vacancy Formationmentioning

confidence: 95%

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Deciphering complex features in STM images of O adatoms on Ag(110)

et al. 2018

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Recently it was demonstrated that atomic oxygen can cause the extraction of substrate atoms off metal surfaces thus generating chemically different active sites. For Ag(110) this process occurs when O 2 is dosed at 175 K leading, at low coverage, to the formation of single Ag vacancies. Vacancy creation proceeds thereby via the formation of O-AgO complexes, which involve a local reconstruction of the surface and ignite the disruption of the Ag substrate. In this paper, we report on the details of such processes and on the isolated structures formed by the O adatoms in the limit of very low coverage. We employ scanning tunnelling microscopy and density functional theory to unravel the complex structures of O/Ag(110) which are transiently present under specific reaction conditions. A variety of features such as isolated grey dots, sombreros, shallow grey and white structures oriented along [001] and [11 0], grey stripes, and lozenges were identified and assigned to O adatoms in different configurations. The zigzag chains interact strongly with the STM tip and are easily disrupted, giving rise to highly mobile, sombrero shaped, isolated O adatoms also far away from the scanned area, i.e. from the current injection spot. Around 200 K, not only Ag vacancies, which are mobile with anisotropic migration, can merge together into rather complex features, but also the mobile Ag atoms are trapped by O adatoms, thus facilitating the formation of an oxygendecorated Ag chain along [001] which ultimately induces the well-known added row reconstruction.

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Section: Simulated Stm Images 11 Isolated O Adatomsmentioning

confidence: 47%

Section: B Dft and Kmc Simulationsmentioning

confidence: 85%

Section: Kinetics Of Vacancy Formationmentioning

confidence: 95%

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Deciphering complex features in STM images of O adatoms on Ag(110)

et al. 2018

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“…The charge transfer correlates well with increasing the O−O distance in the oxygen molecule. These findings are consistent with the results of DFT calculations, indicating that the value of charge transfer from a pure Ag(110) surface to an O 2 molecule depends on its position . The maximum value was approximately 0.9e, which is lower than in the case of the h ‐BN/AgNP interface.…”

Section: Resultsmentioning

confidence: 99%

Polyol Synthesis of Ag/BN Nanohybrids and their Catalytic Stability in CO Oxidation Reaction

et al. 2020

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Polyol method provides variety of options for microstructure control of a synthesized material. The present study aims to demonstrate that in case of Ag/h‐BN nanohybrid fabrication the synthesis time requires precise tuning. Nonlinear correlation between synthesis time and Ag nanoparticles (AgNPs) formation and deposition is found and discussed. Catalytic stability of the studied system toward carbon monoxide oxidation is investigated for the first time. Two stages of catalytic activity decrease are found and associated with the sintering of AgNPs of the certain size. Correlations between Ag content, particle size distribution and temperature of complete CO conversion allow us to conclude that AgNPs, which size is below the critical value (3 nm), have a decisive role in Ag/BN nanohybrid catalytic performance. Density functional theory (DFT) calculations uncover the mechanism behind the increased catalytic activity of smaller AgNPs and highlight an importance of the Ag/BN interfacial regions.

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“…Dissociation of O 2 with production of two O atoms is exothermic with an energy barrier of 0.42 eV [38]. Our Kinetic Monte Carlo (KMC) simulations show that this process is peaked around 157 K (Fig.…”

Section: Ag-o Unit On Ag(110): A) Pristine Surface; B) the Dissociatementioning

confidence: 96%

Adatom Extraction from Pristine Metal Terraces by Dissociative Oxygen Adsorption: Combined STM and Density Functional Theory Investigation of O/Ag(110)

et al. 2017

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Adsorption, diffusion, and vibration of oxygen onAg(110)

Abstract: We have employed ab-initio density functional theory (DFT) to study the adsorption, dissociation, diffusion, and vibration of oxygen on Ag(110). We find that the four-fold hollow site is the preferred site 68.43.Jk, 68.43.Pq

Cited by 22 publications

References 67 publications

Deciphering complex features in STM images of O adatoms on Ag(110)

Deciphering complex features in STM images of O adatoms on Ag(110)

Polyol Synthesis of Ag/BN Nanohybrids and their Catalytic Stability in CO Oxidation Reaction

Adatom Extraction from Pristine Metal Terraces by Dissociative Oxygen Adsorption: Combined STM and Density Functional Theory Investigation of O/Ag(110)

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