Substrate-induced enhancement of the chemical reactivity in metal-supported graphene
Entidad
UAM. Departamento de Física de la Materia CondensadaEditor
The Royal Society of ChemistryFecha de edición
2018-07-02Cita
10.1039/C8CP02827C
Physical Chemistry Chemical Physics 20.29 (2018): 19492-19499
ISSN
1463-9076DOI
10.1039/C8CP02827CFinanciado por
We thank the financial support from the Spanish MINECO (projects MAT2014-54484-P, MDM-2014-0377, MAT2016-77852-C2-2-R (AEI/FEDER, UE) and MAT2017-83273-R (AEI/FEDER,UE)). Computer time provided by the Spanish Supercomputer Network (RES) at the Magerit (CesViMa, Madrid) and Altamira (IFCA, Santander) supercomputers. CRM is grateful to the FPI-UAM graduate scholarship program and to Fundación Universia for financial supportProyecto
Gobierno de España. MAT2014-54484-P; Gobierno de España. MDM-2014-0377; Gobierno de España. MAT2016-77852- C2-2-R; Gobierno de España. MAT2017-83273-RVersión del editor
https://doi.org/10.1039/C8CP02827CMaterias
Graphene; Sense devices; Chemical properties; Química; FísicaDerechos
© the Owner Societies 2018Resumen
Graphene is commonly regarded as an inert material. However, it is well known that the presence of defects or substitutional hetero-atoms confers graphene promising catalytic properties. In this work, we use first-principles calculations to show that it is also possible to enhance the chemical reactivity of a graphene layer by simply growing it on an appropriate substrate. Our comprehensive study demonstrates that, in strongly interacting substrates like Rh(111), graphene adopts highly rippled structures that exhibit areas with distinctive chemical behaviors. According to the local coupling with the substrate, we find areas with markedly different adsorption, dissociation and diffusion pathways for both molecular and atomic oxygen, including a significant change in the nature of the adsorbed molecular and dissociated states, and a dramatic reduction (∼60%) of the O2dissociation energy barrier with respect to free-standing graphene. Our results show that the graphene-metal interaction represents an additional and powerful handle to tailor the graphene chemical properties with potential applications to nano patterning, graphene functionalization and sensing devices
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Google Scholar:Romero-Muñiz, Carlos
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Martín-Recio, Ana
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Pou Bell, Pablo
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Gómez Rodríguez, José María
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Pérez Pérez, Rubén
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