Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 114, Issue 13, Pages 879-884Publisher
WILEY
DOI: 10.1002/qua.24680
Keywords
hydrogen spillover; first principles; graphene oxide; interface; Ni catalyst
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Funding
- Ningbo University (K.C. Wong Magna Fund)
- Natural Science Foundation of China [11347138]
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In this work, we performed density functional calculations to investigate the adsorption and diffusion of hydrogen on Ni-loaded graphene and single layer graphene oxide (SLGO). We evaluated the feasibility of hydrogen spillover in the presence of Ni-4 cluster and the role of oxygen-containing groups. Our calculations indicate that the hydrogen diffusion is difficult to take place on the Ni/graphene interface due to the stronger NiH bond strength. Further, the chemisorbed H atoms are also hard to diffuse freely on the graphene surface. For the SLGO surface, both hydroxyl and epoxide groups may not facilitate the hydrogen diffusion. Instead, they are readily attracted by the nearby Ni catalyst and hydrogenated to water molecules. (c) 2014 Wiley Periodicals, Inc.
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