Unique reactivity of Fe nanoparticles-defective graphene composites toward NH x (x = 0, 1, 2, 3) adsorption: A first-principles study

Xin Liu, Changgong Meng, Yu Han

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


We investigated the electronic structure of Fe nanoparticle-graphene composites and the impact of the interfacial interaction on NH x (x = 0, 1, 2, 3) adsorption by first-principles based calculations. We found that Fe 13 nanoparticles can be stabilized by the sp 2 dangling bonds on single vacancy graphene substrate with a binding energy up to -7.07 eV. This interaction not only deformed the carbon atoms around the defect and gave rise to the stability of the Fe nanoparticle against sintering, but also had significant impact on the adsorption of NH x that is related to the catalytic performance of these composites in NH 3 decomposition. Doping of the single vacancy graphene with N or B can finely tune the adsorption of NH x. Further analysis revealed that the calculated adsorption energies of NH x on these composites correlated well with the shift of the average d-band center of the Fe nanoparticles and they were around the peak of the activity-adsorption energy curve for NH 3 decomposition catalysts, especially when doped with B. The optimal adsorption of NH x on Fe nanoparticles deposited on boron-doped defective graphene suggests the possible high stability and superior catalytic performance of these composites in the low-temperature catalytic decomposition of NH 3. This journal is © 2012 the Owner Societies.
Original languageEnglish (US)
Pages (from-to)15036
JournalPhysical Chemistry Chemical Physics
Issue number43
StatePublished - 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. X. L. would also thank NSFC (21103015, 20273012, and 11174045), the Chinese Scholarship Council (2009606533), the Fundamental Research Funds for the Central Universities (DUT11LK19, DUT12LK14) and the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203) for support.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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