Models of adsorption-induced deformation: ordered materials and beyond

Kolesnikov, A. L.; Budkov, Yu. A.; Gor, Gennady Y.

doi:10.1088/1361-648x/ac3101

Cited by 15 publications

(11 citation statements)

References 103 publications

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“…46 Another factor to consider is the induced surface stress to the facets upon CO adsorption. 47,48 This causes facet reconstruction, visible in the images provided in Figure 7. Changes in morphology are not due to redistribution of Pd atoms within the particles: Figure 7d indicates no preferential segregation of Pd after exposure to CO at elevated temperature.…”

Section: Resultsmentioning

confidence: 99%

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

et al. 2022

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We report dynamical restructuring effects in free-standing Au0.75Pd0.25 nanoparticles occurring in gaseous environments at elevated temperatures. The freshly prepared sample was found to have a core–shell structure with a Pd-rich phase on the surface. The evolution of sample composition and morphology under exposure to 1 bar of pure gases, namely O2, H2, air, CO, and CO2, at different temperatures was studied using in situ scanning transmission electron microscopy (STEM) and energy-dispersive X-ray spectroscopy (EDS). We observed sharper facets on the surface of the particles under O2 or air at 400 °C. Small islands of Pd were present on the surface, although some Pd was redistributed inside the bulk when the temperature was increased under O2. Subtle changes in surface roughness were noted when O2 was substituted with H2 at 400 °C, an observation correlated to density functional theory (DFT) calculations. The particles lost clean surface facets when CO was introduced at room temperature and at 200 °C. No substantial changes could be observed after exposure to CO2 at 250 °C. The adsorption of CO molecules on the surface modifies the surface of the particles and decreases the facet prevalence. These in situ observations show how gases can induce subtle modification of the surface of nanocatalysts, potentially impacting their chemical properties.

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Section: Resultsmentioning

confidence: 99%

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

et al. 2022

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“…It has been claimed that the solvation pressure exerted by adsorbates forces the solid to deform. , To understand the deformation of the neck and the cavity, it is necessary to analyze the individual solvation pressure in the neck and the cavity. As we can see from Figure , the solvation pressures in the neck and the cavity show different patterns.…”

Section: Resultsmentioning

confidence: 99%

Adsorption-Induced Deformation of Slit-Shaped Ink-Bottle Pores

et al. 2023

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We present grand canonical Monte Carlo simulations of methane adsorption in deformable ink-bottle pores with varying sizes. The simulations provide insights into the width change of the wide (cavity) and narrow (neck) sections in the inkbottle pores during methane adsorption and the solvation pressure exerted by adsorbates on pore walls. We found that the deformation of the neck or cavity is not exclusively related to the solvation pressure directly exerted on it. The deformation is also controlled by a "bonded effect" such that the neck or cavity is affected by the solvation pressure in the other section of the inkbottle pore. Thus, we confirm that the adsorption-induced deformation of the two sections in the ink-bottle pores could interact with each other through the "bonded effect." Our findings demonstrate that the adsorption-induced deformation of nanostructures is pore geometry-dependent.

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“…Several recent review papers − covered the main experimental and theoretical works, and thus, here we focus our literature overview on the most relevant ones. Balbuena et al studied the effect of pore size, bulk fluid density, temperature, and intermolecular potentials on solvation pressure in a slit pore using cDFT.…”

Section: Introductionmentioning

confidence: 99%

Temperature Evolution of Sorbonorit-4 Methane-Induced Deformation through the Eyes of Classical Density Functional Theory

Kolesnikov,

Möllmer

2024

Langmuir

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Activated carbons are widely used industrial adsorbents due to their attractive sorption properties. Although extensive research on activated carbon has been carried out for several centuries, some aspects of the adsorption-induced deformation of activated carbon remain unclear. The puzzling temperature dependence of the methane-induced deformation of activated carbon is investigated in the present work. Several experimental studies have shown that an increase in temperature leads to a reversal of the sign of adsorption strain at low pressures, i.e., the contraction turns into an expansion. Here we suggest a possible explanation for this effect by applying classical density functional theory to the adsorption isotherms of nitrogen, carbon dioxide, and methane as well as to methane-induced deformation isotherms. Our calculations show that the adsorption stress generated in the smallest pores predominates at higher temperatures and leads to material swelling. Lowering the temperature, on the other hand, leads to a predominance of larger pores and compression of the activated carbon material. We also investigated the possibility of determining the pore size distribution from methane-induced deformation and adsorption data and the predictive capabilities of our theoretical approach.

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Models of adsorption-induced deformation: ordered materials and beyond

Cited by 15 publications

References 103 publications

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

Atomic-Scale STEM Analysis Shows Structural Changes of Au–Pd Nanoparticles in Various Gaseous Environments

Adsorption-Induced Deformation of Slit-Shaped Ink-Bottle Pores

Temperature Evolution of Sorbonorit-4 Methane-Induced Deformation through the Eyes of Classical Density Functional Theory

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