RT info:eu-repo/semantics/article
T1 Supported metal nanohydrides for hydrogen storage
A1 Germán, Estefanía
A1 Sandoval, Johanna
A1 Recio Alonso, Adrián
A1 Seif, Abdolvahab
A1 Alonso Martín, Julio Alfonso
A1 López Santodomingo, María José
K1 Física
K1 Adsorption
K1 Energy
K1 Hydrogen
K1 Molecules
K1 Adsorción
K1 Energía
K1 Hidrógeno
K1 Moléculas
K1 22 Física
AB 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.
PB American Chemical Society
SN 0897-4756
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/58689
UL https://uvadoc.uva.es/handle/10324/58689
LA eng
NO Chemistry of Materials, 2023, vol. 35, n. 3, pp.1134–1147
NO Producción Científica
DS UVaDOC
RD 27-dic-2024