Do Ag<i>n</i> (up to <i>n</i> = 8) clusters retain their identity on graphite? Insights from first-principles calculations including dispersion interactions

Singh, Akansha; Majumder, Chiranjib; Sen, Prasenjit

doi:10.1063/1.4871411

Cited by 15 publications

(21 citation statements)

References 59 publications

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“…We can observe in these results a closer match with adsorption energies calculated for Ag adatom on graphene [13][14][15]. The predictions are also very similar to that reported by Singh et al [16] for graphite.…”

Section: Ag On the Surface Without Defectssupporting

confidence: 92%

“…In particular, Ag nanowires can be used as electrosensors for amines [3], or as the basis for more sophisticated nanostructures synthesis with other applications. There are extensive experimental results of the Aggraphite system [4][5][6][7][8][9] as well as theoretical studies of Ag adsorption on graphite surfaces without defects [10][11][12][13][14][15][16]. These results are, at the same time, supported by scanning tunneling microscopy (STM) characterization of graphite substrates after Ag evaporation on this surface [17,18].…”

Section: Introductionmentioning

confidence: 55%

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Formation of Ag nanowires on graphite stepped surfaces. A DFT study

Ambrusi¹,

García²,

Pronsato³

2015

Applied Surface Science

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Section: Ag On the Surface Without Defectssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 55%

Formation of Ag nanowires on graphite stepped surfaces. A DFT study

Ambrusi¹,

García²,

Pronsato³

2015

Applied Surface Science

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“…physisorbed through van der Waal's forces 13 . It is also worth noting here that the vdW-DF2 functional gives an adsorption energy of 1.33 eV for an Ag adatom at an active site.…”

Section: Resultsmentioning

confidence: 99%

“…Also, because of the increased computational cost of the vdW-DF2 14 calculations employed in ref 13 , finite temperature MD calculations would have been difficult. Therefore, L(S)DA would be sufficient to describe this system, we believe.…”

Section: Methodsmentioning

confidence: 99%

A density functional study of silver clusters on a stepped graphite surface: formation of self-assembled nano-wires

Singh

Sen

2015

Phys. Chem. Chem. Phys.

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Adsorption and diffusion of silver adatoms and clusters containing up to eight atoms on an HOPG substrate with an armchair step are studied using density functional methods. Step edges act as attractive sinks for adatoms and clusters. The diffusion barrier of an Ag adatom along the step edge is much larger than that on a clean terrace. At zero temperature, Ag clusters either distort or dissociate by forming covalent bonds with the edge C atoms. At 600 K, Ag5 and Ag8 clusters diffuse to the step edges, and then break up so as to maximize Ag-C bonds. The Ag atoms try to form a nanowire structure along the step edge. At such high temperatures, diffusion of clusters along the step edge involves diffusion of individual Ag atoms not bonded to the edge C atoms. Assumption of complete immobility of clusters trapped at step edges in the Gates-Robins model is not valid at high temperatures in this particular system.

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“…35 The interaction between Ag-Ag atoms is stronger than the Ag-C interaction. Also, this 9 weak interaction between Ag and C atoms has been observed in literature.…”

Section: Stability Of Metal Clusters On Pristine and Defective Graphenesmentioning

confidence: 99%

Metal cluster-deposited graphene as an adsorptive material for m-xylene

et al. 2015

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Tetramer clusters of platinum (Pt), palladium (Pd), gold (Au) and silver (Ag) deposited on pristine and defective graphenes were studied as potential adsorptive materials for m-xylene using density functional theory (DFT) calculations including van der Waals contributions to the Hamiltonian. Structural, energetic and electronic (i.e. d-band center, partial density of state and explicit charge) properties have been investigated for understanding the m-xylene adsorption process. The m-xylene adsorption capability in these materials has been compared. The calculation results revealed that Pt4-and Pd4-DG adsorb m-xylene via chemisorption process, while Au4-and Ag4-DG adsorb m-xylene via physisorption. These insights are valuable for applying and developing carbon-based materials in volatile organic compounds (VOC) removal applications, since physisorption-driven materials are suitable as sorbents while their chemisorption 2 counterparts are suitable as catalysts in an oxidation reaction. Those properties in turn can be tuned by modulating the metal adsorption on the carbon-based materials.Fax: +66(0)2564 6985; Tel. +66(0)2564 6705 IntroductionVolatile organic compounds (VOCs) are toxic and odorous 1-3 and photochemical reactions between VOCs and other pollutants originate toxic products and photochemical smog. They are released from various sources including automobiles, refineries, petrochemical units, chemical plants, etc. 2, 4, 5 Many abatement techniques such as combustion, adsorption, bio-filtration, bio degradation and catalytic oxidation have been used for removing VOCs. Activated carbons (ACs), zeolites, metal organic frameworks (MOFs) and metal-doped metal oxides have been extensively explored in this field of research. 4, 6-10 In industry, ACs have been widely used as adsorbents for removing large amount of VOCs in the primary step, since they are relatively inexpensive, large surface area, a variety of pore sizes and reusability. 11, 12 However, some amounts of VOCs are still leaked. Nowadays, improvement of the VOC abatement technology is still challenging, particularly at trace amounts of VOCs.Surface modification and deposition of noble and transition metals have been proposed for enhancing the VOC treatment efficiency in ACs. [13][14][15][16] From the past, the adsorption of aromatic compounds on surfaces of noble-and transition metals have been broadly explored. adsorption of aromatic on metal clusters have been determined by theoretical works. 20, 21 The interactions between aromatic compounds and those metals depend on the nature of the metal.Although many metals exhibit good adsorptive and catalytic properties, they are usually expensive and their wide deployment may not be cost effective. In metal-carbon composites, good adsorptive and catalytic properties are attained by metals, while large surface areas and relatively competitive costs are provided by carbon supports.Among VOCs, xylene is one of the more hazardous aromatic substances found in polluted air. Three isomers of xylene (i.e. m-xylene...

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Do Agn (up to n = 8) clusters retain their identity on graphite? Insights from first-principles calculations including dispersion interactions

Cited by 15 publications

References 59 publications

Formation of Ag nanowires on graphite stepped surfaces. A DFT study

Formation of Ag nanowires on graphite stepped surfaces. A DFT study

A density functional study of silver clusters on a stepped graphite surface: formation of self-assembled nano-wires

Metal cluster-deposited graphene as an adsorptive material for m-xylene

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