Nano Research

, Volume 12, Issue 12, pp 3101–3108 | Cite as

Water-induced hydrogenation of graphene/metal interfaces at room temperature: Insights on water intercalation and identification of sites for water splitting

  • Guangyu He
  • Qi Wang
  • Hak Ki Yu
  • Daniel Farías
  • Yingchun LiuEmail author
  • Antonio PolitanoEmail author
Research Article


Though it is well recognized that the space between graphene cover and the metal substrate can act as a two-dimensional (2D) nanoreactor, several issues are still unresolved, including the role of the metal substrate, the mechanisms ruling water intercalation and the identification of sites at which water is decomposed. Here, we solve these issues by means of density functional theory and high-resolution electron energy loss spectroscopy experiments carried out on graphene grown on (111)-oriented Cu foils. Specifically, we observe decomposition of H2O at room temperature with only H atoms forming bonds with graphene and with buried OH groups underneath the graphene cover. Our theoretical model discloses physicochemical mechanisms ruling the migration and decomposition of water on graphene/Cu. We discover that the edge of graphene can be easily saturated by H through decomposition of H2O, which allows H2O to migrate in the subsurface region from the decoupled edge, where H2O decomposes at room temperature. Hydrogen atoms produced by the decomposition of H2O initially form a chemical bond with graphene for the lower energy barrier compared with other routes. These findings are essential to exploit graphene/Cu interfaces in catalysis and in energy-related applications.


graphene/metal interfaces intercalation water splitting room temperature 


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This work was supported by the National Natural Science Foundation of China (Nos. 21676232 and 21673206). A. P. thanks Danil W. Boukhvalov for scientific discussions and Vito Fabio for technical support for the HREELS experiments. D. F. acknowledges financial support from the Spanish Ministry of Economy and Competitiveness, through the Maria de Maeztu Programme for Units of Excellence in R&D (No. MDM-2014-0377) and MINECO project MAT2015-65356-C3-3-R.

Supplementary material

12274_2019_2561_MOESM1_ESM.pdf (2 mb)
Water-induced hydrogenation of graphene/metal interfaces at room temperature: Insights on water intercalation and identification of sites for water splitting


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Copyright information

© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of ChemistryZhejiang UniversityHangzhouChina
  2. 2.Department of Materials Science and Engineering and Department of Energy Systems ResearchAjou UniversitySuwonRepublic of Korea
  3. 3.Departamento de Física de la Materia CondensadaUniversidad Autónoma de MadridMadridSpain
  4. 4.Instituto “Nicolás Cabrera” and Condensed Matter Physics Center (IFIMAC)Universidad Autónoma de MadridMadridSpain
  5. 5.Department of Physical and Chemical SciencesUniversity of L’AquilaL’AquilaItaly
  6. 6.CNR-IMM Istituto per la Microelettronica e MicrosistemiCataniaItaly

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