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On the H2 Interaction on Transition Metal Adatoms Supported on Graphene: A Systematic Density Functional Study

Abstract

The attachment of H2 to the full set of Transition Metal (TM) adatoms supported on graphene is studied here by density functional theory. Methodology validation calculations on the interaction of H2 to benzene and graphene show that any of the vdW corrections under study, Grimme D2, D3, D3BJ, and Tatchenko-Scheffler, applied on PBE functional, are similarly accurate to describe such subtle interactions, with an accuracy of almost 2 kJ mol-1 compared to experiments. PBE-D3 results show that H2 physisorbs on specially stable d5 or d10 TMs. In other 5d metals, and rightmost 3d and 4d ones, H2 dissociates, and only for Y, Mn, Fe, and Zr the H2 binds strong enough for its storage in the so-called Kubas mode, where H2 bond is sensibly elongated. Other metals (Co, Ni, Ru, Rh, Pd) feature also an elongated Kubas mode, interesting as well for H2 storage. Sc and Ti also display a Kubas mode,especially suited given their lightness for meeting the gravimetric requirements. The H2 interaction with TM adatoms implies a TM→H2 charge transfer, while the magnetic moment of the system tends to remain intact, except for early 5d TMs, where the unpaired electron transfer seems to be associated to the H2 bond breakage.

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Publication details

The article was received on 28 Nov 2017, accepted on 02 Jan 2018 and first published on 02 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07995H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    On the H2 Interaction on Transition Metal Adatoms Supported on Graphene: A Systematic Density Functional Study

    M. Manadé Company, F. Viñes, A. Gil and F. Illas, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07995H

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