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Title: | On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study |
Author: | Manadé, Montserrat Viñes Solana, Francesc Gil, Adrià Illas i Riera, Francesc |
Keywords: | Absorció de gasos Teoria del funcional de densitat Absorption of gases Density functionals |
Issue Date: | 7-Feb-2018 |
Publisher: | Royal Society of Chemistry |
Abstract: | 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1039/c7cp07995h |
It is part of: | Physical Chemistry Chemical Physics, 2018, vol. 20, num. 5, p. 3819-3830 |
URI: | http://hdl.handle.net/2445/165806 |
Related resource: | https://doi.org/10.1039/c7cp07995h |
ISSN: | 1463-9076 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Publicacions de projectes de recerca finançats per la UE |
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678184.pdf | 6.33 MB | Adobe PDF | View/Open |
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