Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films

Fako, Edvin; Dobrota, Ana S.; Pašti, Igor A.; López, Núria; Mentus, Slavko; Skorodumova, Natalia V.

doi:10.1039/c7cp07276g

Cited by 19 publications

(28 citation statements)

References 50 publications

(50 reference statements)

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“…By comparing the results of the calculations with the Ag substrate with those without the Ag substrate, we could not observe any specific impact of the Ag substrate on the Al stacking fault energy more than three layers away from the Ag/Al interface region. This is in agreement with the recent findings that the effect of substrate for fcc overlayers is lost already after the third layer ( 23 )). From these results, we can conclude that the twinning in the grains far off the deposit is due to the electrodeposition process and not linked to the interface.…”

Section: Resultssupporting

confidence: 93%

High density of genuine growth twins in electrodeposited aluminum

et al. 2019

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Section: Resultssupporting

confidence: 93%

High density of genuine growth twins in electrodeposited aluminum

et al. 2019

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“…It was recently shown that many properties of such thin films, including chemisorption properties, converge quickly with the thickness of the film and depend only on the lattice mismatch between the overlayer and the support. This means that from the difference between the lattice constants one can estimate chemisorption energies if data are known for pure overlayer [45] (Figure 6).…”

Section: Figure 5 Correlation Between the Binding Energies Of Ch3 (δmentioning

confidence: 99%

Chemisorption as the essential step in electrochemical energy conversion - Review

Dobrota

Pašti

2020

J. Electrochem. Sci. Eng.

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<p class="PaperAbstract">Growing world population and energy demands have placed energy conversion and storage into the very centre of modern research. Electrochemical energy conversion systems including batteries, fuel cells, and supercapacitors, are widely considered as the next generation power sources. Even though they rely on different mechanisms of energy conversion and storage, fundamentally these are all electrochemical cells, operating through processes taking place at the solid/liquid interfaces, i.e. electrodes. Considering the interfacial nature of electrodes, it is clear that adsorption phenomena cannot be neglected when considering electrochemical systems. More than that, they are of crucial importance for electrochemical processes and represent an essential step in electrochemical energy conversion. In this contribution we give an overview of the phenomena underlying the operation of sustainable metal-ion batteries, fuel cells and supercapacitors, ranging from electrocatalytic reactions and pseudo-faradaic processes to purely adsorptive processes, emphasizing the types, roles and significance of chemisorption. We review experimental and theoretical methods which can provide information about chemisorption in the mentioned systems, stressing the importance of combining both approaches.</p>

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“…electronic structure) effects due to both the strainingo ft he pure metal and to 'seeping' of the alloy wavefunctionf rom regionsb elow the surface. Computational studies of A 3 B( whereA= Pt and Pd, and B = Cu, Ag and Au) [14] and of alloy-core@Pt nanoparticles [15] have shown that strain effects may persist for surface trilayers though ligand effects are more quickly damped with overlayer thickness and become markedlyl ess significanta fter single or bilayer surfacec overings. Studies of Pt(111)s urface layers on Pt 25 Ni 75 (111) [16] have shown ligand effects are significant for a2monolayer (ML) surface Pt thickness, but strain effects dominate for 3-4 ML thicknesses.T hese observations suggest the range of validity of the approachu sed in the current work is for Pt overlayers which have thicknesses !…”

Section: Characterisation Of the Pt-alloy Bulk And Surfacementioning

confidence: 99%

Binding Site Transitions Across Strained Oxygenated and Hydroxylated Pt(111)

Shuttleworth

2018

ChemistryOpen

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The effects of strain σ on the binding position preference of oxygen atoms and hydroxyl groups adsorbed on Pt(111) have been investigated using density functional theory. A transition between the bridge and FCC binding occurs under compressive strain of the O/Pt(111) surface. A significant reconstruction occurs under compressive strain of the OH/Pt(111) surface, and the surface OH groups preferentially occupy on‐top (bridge) positions at highly compressive (less compressive/tensile) strains. Changes to magnetisation of the O‐ and OH‐populated surfaces are discussed and for O/Pt(111) oxygenation reduces the surface magnetism via a delocalised mechanism. The origins of the surface magnetisation for both O‐ and OH‐bearing systems are discussed in terms of the state‐resolved electronic populations and of the surface charge density.

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Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films

Cited by 19 publications

References 50 publications

High density of genuine growth twins in electrodeposited aluminum

High density of genuine growth twins in electrodeposited aluminum

Chemisorption as the essential step in electrochemical energy conversion - Review

Binding Site Transitions Across Strained Oxygenated and Hydroxylated Pt(111)

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