Graphene and graphene nanomesh supported nickel clusters: Electronic, magnetic, and hydrogen storage properties

M M Fadlallah, Ali Abdelrahman, Udo Schwingenschlögl, Ahmed A. Maarouf

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Small-sized nanoparticles are widely used in applications, such as catalysis, nanoelectronics, and hydrogen storage. However, the small size causes a common problem: agglomeration on the support template. One solution is to use templates that limit the mobility of the nanoparticles. Graphene nanomeshes (GNMs) are two dimensional porous structures, with controllably passivated pores. In this work, we employ first principles calculations to investigate the potential for using GNMs as support templates for Ni clusters and, at the same time, study their magnetic and hydrogen storage properties. We consider two Ni clusters (Ni$_{6}$ and Ni$_{13}$) and two GNMs (O-terminated and N-terminated) comparing our results to those of isolated Ni clusters, and those of Ni clusters on graphene. High stability of the Ni clusters is found on the N-GNM in contrast to the O-GNM. We quantify the hydrogen storage capacity by calculating the _x000D_\n adsorption energy for multiple H$_2$ molecules. The values on Ni$_{x}$/N-GNM are significantly reduced as compared to the corresponding isolated Ni$_{x}$ clusters, but a high hydrogen storage capacity is maintained. The fact that Ni$_{x}$/N-GNM hosts spin polarization is interesting for spintronic applications.
Original languageEnglish (US)
Pages (from-to)085709
Issue number8
StatePublished - Jan 2 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors would like to acknowledge the use of the resources of the Supercomputing Laboratory at KAUST, and the resources and technical services provided by the Scientific and High Performance Computing Center at Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia. M. Fadlallah would also like to thank Ulrich Eckern for fruitful discussions.


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