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2018-02-07

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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/165806

On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study

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https://doi.org/10.1039/c7cp07995h

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The attachment of H-2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory. Methodology validation calculations on the interactions of H-2 with benzene and graphene show that any of the vdW corrections under study, the Grimme D2, D3, D3 with Becke-Jonson damping (D3BJ), and Tkatchenko-Scheffler methods, applied on the PBE functional, are similarly accurate in describing such subtle interactions, with an accuracy of almost 2 kJ mol(-1) compared to experiments. The PBE-D3 results show that H-2 physisorbs on especially stable d(5) or d(10) TMs. In other 5d metals, and the rightmost 3d and 4d ones, H-2 dissociates, and only for Y, Mn, Fe, and Zr the H-2 binds strongly enough for its storage in the so-called Kubas mode, where the H-2 bond is sensibly elongated. Other metals (Co, Ni, Ru, Rh and Pd) feature also an elongated Kubas mode, interesting as well for H-2 storage. Sc and Ti display a Kubas modes especially suited, given their lightness, for meeting the gravimetric requirements. The H-2 interactions with TM adatoms imply a TM -> H-2 charge transfer, although the magnetic moment of the system tends to remain intact, except for the early 5d TMs, where the unpaired electron transfer seems to be associated with the H-2 bond breakage.

Matèries

Absorció de gasos, Teoria del funcional de densitat

Matèries (anglès)

Absorption of gases, Density functionals

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Articles publicats en revistes (Ciència dels Materials i Química Física)
<b>Publicacions de projectes de recerca finançats per la UE</b>

Citació

MANADÉ, Montserrat, VIÑES SOLANA, Francesc, GIL, Adrià, ILLAS I RIERA, Francesc. On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study. _Physical Chemistry Chemical Physics_. 2018. Vol. 20, núm. 5, pàgs. 3819-3830. [consulta: 6 de febrer de 2026]. ISSN: 1463-9076. [Disponible a: https://hdl.handle.net/2445/165806]

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