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Synergetic Effects toward Catalysis and Confinement of Magnesium Hydride on Modified Graphene: A First-Principles Study

Journal Article


Abstract


  • Graphene nanosheet has recently demonstrated catalytic and agglomeration blocking effects toward MgH 2 nanoparticles. Nevertheless, there is a very limited understanding of the relationship between the structural characteristics of graphene nanosheet and the hydrogen sorption properties of MgH 2 nanoparticles. Using first-principles calculations, we investigate the structural, energetic, and electronic properties of MgH 2 clusters supported on pristine and modified graphene with carbon vacancy or heteroatom (B, N, Si, P, S, Fe, Co, Ni, and Al) doping. The results show that the formation ability of vacancy and heteroatom defects in the graphene lattice is enhanced in the order of vacancy, Al, Ni, S, Co, Fe, Si, P, B, and N. Among them, the B- and P-doped graphene nanosheets, especially the B-doped one, exhibit remarkable synergetic effects toward enhancing the catalysis and confinement of MgH 2 hydride. Analysis of electronic structures shows that the direct bonding between MgH 2 clusters and B/P-doped graphene and the electron transfer from MgH 2 clusters into the B/P-doped graphene are most likely to be the underlying reasons for the improved dispersion and enhanced dehydrogenation properties of MgH 2 clusters.

Publication Date


  • 2017

Citation


  • Zhang, J., Xia, G., Guo, Z. & Zhou, D. (2017). Synergetic Effects toward Catalysis and Confinement of Magnesium Hydride on Modified Graphene: A First-Principles Study. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 121 (34), 18401-18411.

Scopus Eid


  • 2-s2.0-85028680715

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2727

Number Of Pages


  • 10

Start Page


  • 18401

End Page


  • 18411

Volume


  • 121

Issue


  • 34

Place Of Publication


  • United States

Abstract


  • Graphene nanosheet has recently demonstrated catalytic and agglomeration blocking effects toward MgH 2 nanoparticles. Nevertheless, there is a very limited understanding of the relationship between the structural characteristics of graphene nanosheet and the hydrogen sorption properties of MgH 2 nanoparticles. Using first-principles calculations, we investigate the structural, energetic, and electronic properties of MgH 2 clusters supported on pristine and modified graphene with carbon vacancy or heteroatom (B, N, Si, P, S, Fe, Co, Ni, and Al) doping. The results show that the formation ability of vacancy and heteroatom defects in the graphene lattice is enhanced in the order of vacancy, Al, Ni, S, Co, Fe, Si, P, B, and N. Among them, the B- and P-doped graphene nanosheets, especially the B-doped one, exhibit remarkable synergetic effects toward enhancing the catalysis and confinement of MgH 2 hydride. Analysis of electronic structures shows that the direct bonding between MgH 2 clusters and B/P-doped graphene and the electron transfer from MgH 2 clusters into the B/P-doped graphene are most likely to be the underlying reasons for the improved dispersion and enhanced dehydrogenation properties of MgH 2 clusters.

Publication Date


  • 2017

Citation


  • Zhang, J., Xia, G., Guo, Z. & Zhou, D. (2017). Synergetic Effects toward Catalysis and Confinement of Magnesium Hydride on Modified Graphene: A First-Principles Study. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 121 (34), 18401-18411.

Scopus Eid


  • 2-s2.0-85028680715

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2727

Number Of Pages


  • 10

Start Page


  • 18401

End Page


  • 18411

Volume


  • 121

Issue


  • 34

Place Of Publication


  • United States