A DFT Study of Hydrogen Adsorption onto Graphene: Effect of Nitrogen Doping

Author(s) I.K. Petrushenko

Physical and Technical Institute, Irkutsk National Research Technical University, 83, Lermontov St., 664074 Irkutsk, Russia

Е-mail igor.petrushenko@istu.edu
Issue Volume 9, Year 2017, Number 3
Dates Received 01 March 2017; revised manuscript received 08 May 2017; published online 30 June 2017
Citation I.K. Petrushenko, J. Nano- Electron. Phys. 9 No 3, 03018 (2017)
DOI 10.21272/jnep.9(3).03018
PACS Number(s) 31.15.E –, 61.48.De, 68.43. – h, 68.43.Bc.
Key words Graphene (14) , Nitrogen (5) , Hydrogen (15) , DFT (9) , Adsorption (6) .
Annotation Using standard GGA PBE as well as dispersion-corrected PBE-D3 and B3LYP-D3 functionals we have theoretically studied the adsorption of a hydrogen molecule onto pristine and N-doped graphene. We have found that the van der Waals interactions make an important contribution to adsorption energy (Ea) of H2. In graphene, the step-by-step substitution of carbon atoms with nitrogen modifies Ea values. All three methods used predict the considerable increase in Ea for N-doped graphene, when the horizontal configuration is considered. The results of the present study indicate that the introduction of the small number of nitrogen atoms may increase the adsorption energy in graphene, but the increment, seemingly, is dependent on the configuration of the interacting species.