C60Con complexes as hydrogen adsorbing materials

German, É. D.; Alonso, J. A.; Janssens, Ewald; López, M. J.

doi:10.1016/j.ijhydene.2021.03.179

Cited by 9 publications

(6 citation statements)

References 51 publications

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“…In both cases (Rh and Co), the metal-metal interaction is stronger than the metal-fullerene interaction. This is confirmed by the results of the calculations discussed above, indicating that formation of Rh clusters on the fullerene surface is more favorable compared to wetting the surface, and the same occurs for Co on the fullerene [22,50]. However, the relative strength of the two interactions (metal-metal and metal-fullerene) is different for Rh-fullerene and Co-fullerene.…”

supporting

confidence: 70%

“…On the surface of the fullerene, Rh n + clusters tend to maximize the number of Rh atoms in direct contact with C atoms. This is a significant difference with respect to cobalt cluster adsorption [22,50], in which case the calculations predicted a maximum of three Co atoms in direct contact with the fullerene. In the Rh case, up to five atoms are in direct contact with the fullerene surface.…”

mentioning

confidence: 87%

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Infrared spectra and structures of C60Rhn+ complexes

German

Hou

Vanbuel

et al. 2022

Carbon

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supporting

confidence: 70%

mentioning

confidence: 87%

Infrared spectra and structures of C60Rhn+ complexes

German

Hou

Vanbuel

et al. 2022

Carbon

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“…A promising candidate may be cobalt. The affinity of free cobalt clusters, and cobalt clusters supported on carbon substrates, for hydrogen 77,78 is even higher than that of palladium clusters, and at the same time, the atomic mass, 58.93 amu, is much lower.…”

Section: Discussionmentioning

confidence: 91%

Supported Metal Nanohydrides for Hydrogen Storage

et al. 2023

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Adsorption of hydrogen on graphdiyne (GDY) and boron-graphdiyne (BGDY) doped with palladium clusters has been investigated by performing density functional calculations. Pd6 fits well on the large holes of those porous layers, preserving its octahedral structure in GDY and changing it to a capped trigonal bipyramid structure in BGDY. Pd6GDY adsorbs up to five H2 molecules with sizable adsorption energies, two dissociated and three nondissociated. The dissociation barrier of H2 on the Pd6GDY cluster is 0.58 eV. Pd6BGDY can adsorb up to six molecules, three dissociated and three nondissociated, and the dissociation barrier of H2 on Pd6BGDY is 0.23 eV. In both cases, the dissociation barriers are substantially smaller than the corresponding dissociation barriers on undoped GDY and BGDY. The Pd clusters saturated with hydrogen can be viewed as nanohydrides. Spilling of the adsorbed hydrogen atoms toward the GDY and BGDY substrates is hindered by large activation barriers. We then propose using BGDY and GDY layers as support platforms for metal nanohydrides. The amount of stored hydrogen using Pd as the dopant is below the target of 6% of hydrogen in weight, but replacing Pd by a lighter metal with similar or higher affinity for hydrogen would substantially enhance the storage.

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“…With six Ti atoms doping C 60 fullerenes in this fashion-labeled as Ti 6 C 48 -the hydrogen storage can be up to 7.7 wt% [156]. In [157], the authors performing DFT simulations found that Co atoms forming compact clusters on the surface of a C 60 fullerene labeled as C 60 Co n , chemisorb an H 2 molecule, with different features for different values of n (n = 1 to 8). They also found that up to 13 H 2 molecules could be absorbed in this way.…”

Section: Fullerenes Doped With Transition Metalsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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C60Con complexes as hydrogen adsorbing materials

Cited by 9 publications

References 51 publications

Infrared spectra and structures of C60Rhn+ complexes

Infrared spectra and structures of C60Rhn+ complexes

Supported Metal Nanohydrides for Hydrogen Storage

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

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