In-silico study of the adsorption of H2, CO and CO2 chemical species on (TiO2)n n=15–20 clusters: The (TiO2)19 case as candidate promising

Hernández, B Efrén; Anota, E. Chigo; Carrillo, F. Severiano; Cuchillo, O.Vásquez; Salazar, Μ.

doi:10.1016/j.jmgm.2022.108316

Cited by 5 publications

(2 citation statements)

References 31 publications

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“…A similar phenomenon could be occurring on the Cu@TiO x and Cu/ZnO/Al 2 O 3 catalysts. The inverse oxide/metal configuration can exploit the fact that ZnO and TiO x clusters can readily dissociate the H 2 molecule. ,,− Indeed, for the Cu/ZnO/Al 2 O 3 and Cu@TiO x catalysts, the structural and morphological changes associated with the reduction of the copper oxide component in H 2 or CO 2 /H 2 show clear differences with respect to those seen in plain copper oxide systems with E-TEM. , …”

Section: Resultsmentioning

confidence: 99%

Observing Chemical and Morphological Changes in a Cu@TiO_x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO₂ Activation and Hydrogenation

Deng,

Chen,

Moncada

et al. 2024

ACS Catal.

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A combination of several in situ techniques (XRD, XAS, AP-XPS, and E-TEM) was used to explore links between the structural and chemical properties of a Cu@ TiO x catalyst under CO 2 hydrogenation conditions. The active phase of the catalyst involved an inverse oxide/metal configuration, but the initial core@shell motif was disrupted during the pretreatment in H 2 . As a consequence of strong metal−support interactions, the titania shell cracked, and Cu particles migrated from the core to on top of the oxide with the simultaneous formation of a Cu−Ti−O x phase. The generated Cu particles had a diameter of 20−40 nm and were decorated by small clusters of TiO x (<5 nm in size). Results of in situ XAS and XRD and images of E-TEM showed a very dynamic system, where the inverse oxide/metal configuration promoted the reactivity of the system toward CO 2 and H 2 . At room temperature, CO 2 oxidized the Cu nanoparticles (CO 2,gas → CO gas + O oxide ) inducing a redistribution of the TiO x clusters and big modifications in catalyst surface morphology. The generated oxide overlayer disappeared at elevated temperatures (>180 °C) upon exposure to H 2, producing a transient surface that was very active for the reverse water−gas shift reaction (CO 2 + H 2 → CO + H 2 O) but was not stable at 200−350 °C. When oxidation and reduction occurred at the same time, under a mixture of CO 2 and H 2 , the surface structure evolved toward a dynamic equilibrium that strongly depended on the temperature. Neither CO 2 nor H 2 can be considered as passive reactants. In the Cu@ TiO x system, morphological changes were linked to variations in the composition of metal-oxide interfaces which were reversible with temperature or chemical environment and affected the catalytic activity of the system. The present study illustrates the dynamic nature of phenomena associated with the trapping and conversion of CO 2 .

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Section: Resultsmentioning

confidence: 99%

Observing Chemical and Morphological Changes in a Cu@TiO_x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO₂ Activation and Hydrogenation

Deng,

Chen,

Moncada

et al. 2024

ACS Catal.

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“…Escobedo et al (2019) conducted the effect of chemical order on the structural and physicochemical properties of B 12 N 12 fullerene. Bautista Hernandez et al (2022) found that the (TiO 2 ) 19 cluster is a good candidate for storing various gases, and can also be used as a hydrogen storage device.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory

Ma²,

Li³

et al. 2023

Front. Chem.

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In this study, the adsorption of gases (CH4, CO, H2, NH3, and NO) onto Al12Si12 nanocages was theoretically investigated using density functional theory. For each type of gas molecule, two different adsorption sites above the Al and Si atoms on the cluster surface were explored. We performed geometry optimization on both the pure nanocage and nanocages after gas adsorption and calculated their adsorption energies and electronic properties. The geometric structure of the complexes changed slightly following gas adsorption. We show that these adsorption processes were physical ones and observed that NO adsorbed onto Al12Si12 had the strongest adsorption stability. The Eg (energy band gap) value of the Al12Si12 nanocage was 1.38 eV, indicating that it possesses semiconductor properties. The Eg values of the complexes formed after gas adsorption were all lower than that of the pure nanocage, with the NH3–Si complex showing the greatest decrease in Eg. Additionally, the highest occupied molecular orbital and the lowest unoccupied molecular orbital were analyzed according to Mulliken charge transfer theory. Interaction with various gases was found to remarkably decrease the Eg of the pure nanocage. The electronic properties of the nanocage were strongly affected by interaction with various gases. The Eg value of the complexes decreased due to the electron transfer between the gas molecule and the nanocage. The density of states of the gas adsorption complexes were also analyzed, and the results showed that the Eg of the complexes decreased due to changes in the 3p orbital of the Si atom. This study theoretically devised novel multifunctional nanostructures through the adsorption of various gases onto pure nanocages, and the findings indicate the promise of these structures for use in electronic devices.

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Adsorption of chemical species onto nanographenes, pristine coronene and anchored systems as coronene−(TiO2)n n=1–4: Insights from ab initio molecular dynamics calculations

Reyes,

Fereidooni,

Paz

et al. 2024

Chemical Physics Impact

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In-silico study of the adsorption of H2, CO and CO2 chemical species on (TiO2)n n=15–20 clusters: The (TiO2)19 case as candidate promising

Cited by 5 publications

References 31 publications

Observing Chemical and Morphological Changes in a Cu@TiO_x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO₂ Activation and Hydrogenation

Observing Chemical and Morphological Changes in a Cu@TiO_x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO₂ Activation and Hydrogenation

Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory

Adsorption of chemical species onto nanographenes, pristine coronene and anchored systems as coronene−(TiO2)n n=1–4: Insights from ab initio molecular dynamics calculations

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In-silico study of the adsorption of H2, CO and CO2 chemical species on (TiO2)n n=15–20 clusters: The (TiO2)19 case as candidate promising

Cited by 5 publications

References 31 publications

Observing Chemical and Morphological Changes in a Cu@TiOx Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO2 Activation and Hydrogenation

Observing Chemical and Morphological Changes in a Cu@TiOx Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO2 Activation and Hydrogenation

Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory

Adsorption of chemical species onto nanographenes, pristine coronene and anchored systems as coronene−(TiO2)n n=1–4: Insights from ab initio molecular dynamics calculations

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Observing Chemical and Morphological Changes in a Cu@TiO_x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO₂ Activation and Hydrogenation

Observing Chemical and Morphological Changes in a Cu@TiO_x Core@Shell Catalyst: Impact of Reversible Metal-Oxide Interactions on CO₂ Activation and Hydrogenation