Effect of dopants and defect in graphene nanoribbons on dehydrogenation of MXH4, where M=Na,Li and X=Al,B

Meenakshi, Sandeep Kumar, Kiran Jeet, Hitesh Sharma

Research output: Contribution to journalArticlepeer-review


The present paper reports the effect of Graphene Nanoribbons (GNRs) for improving the dehydrogenation of MXH4, where M=Na,Li and X=Al,B through density functional calculations. The rectangular Armchair GNRs and ZigZag GNRs with width up to 7.57 Å & 10 Å and length of 15 Å &10 Å respectively were considered for the investigation. The effect of dopant and defect was introduced by doping with different dopants (B,N,Al,Cl and F) and introducing vacancy defect respectively. The MXH4 interacts with the surface atoms of GNRs with binding energy from 0.31–0.89 eV with AGNR and from 0.26 eV to −1.42 eV with ZGNR respectively. Charge transfer of 0.12–0.26 e take place from GNR surface to MXH4 molecule resulting in significant decrease in hydrogen release energy (EHRE). Doped and defective AGNR lowers EHRE of MXH4 sharply by 19–56% whereas ZGNR decreases EHRE by 18–70% respectively. The results agree qualitatively with the available experimental result and outline the importance of nano carbon as a catalyst for improving the performance of light complex metal hydride systems.

Original languageEnglish
Pages (from-to)90-97
Number of pages8
JournalComputational and Theoretical Chemistry
StatePublished - 15 Apr 2018
Externally publishedYes

Bibliographical note

Funding Information:
Authors are thankful to Council of Scientific and Industrial Research, New Delhi, India for providing the financial support.

Publisher Copyright:
© 2018


  • Complex metal hydrides
  • Density functional theory
  • Graphene nanoribbons


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