Enhancement of hydrogen storage using functionalized MoSe2/Graphene monolayer and bilayer systems: DFT study

Wadha Alfalasi, Yuan Ping Feng, Nacir Tit

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Utilizing the spin-polarized density-functional theory (DFT), we present an investigation of the adsorption properties of hydrogen-gas molecules on ten different substrates, which are based upon defected and TM-doped MoSe2 monolayer (ML) and MoSe2/graphene bilayer (BL) systems (TM = Ni, Cu). Particularly, Ni, and Cu substitutional doping at Se site showed distinct high H2 uptake capacity and thus to be good candidates for H2 storage. On these latter catalysts, H2 molecule exhibited physisorption with moderate respective energies Eads = −0.307 and −0.362 eV, attributed to the enhancement in electric dipole moment and spin splitting (magnetism) induced in the substrate. The desorption processes of the H2 molecule are found to cost energies of about 0.46 and 0.44 eV, respectively. Moreover, the H2 molecule can move parallel to the substrate after crossing potential barriers of 0.56 and 0.65 eV, respectively. Furthermore, the gravimetric uptake density can further be improved by increasing the dopants concentrations. For instance, by increasing the number of Ni dopants from one to two atoms in the computational sample 4 × 4 PCs of MoSe2 ML, the gravimetric density raises from 1.28 wt% to 3.6 wt% (almost triple). This should corroborate the candidacy of TM-doped @Se MoSe2 for hydrogen storage applications. PAC Numbers: 31.15.E; 68.43.-h; 68.43.Mn; 68.65.Pq; 73.43.Cd; 75.70.Rf.

Original languageEnglish
Pages (from-to)1189-1203
Number of pages15
JournalInternational Journal of Hydrogen Energy
Publication statusPublished - Jan 2 2024


  • Adsorption kinetics
  • Energy storage
  • Graphene
  • Spin-polarized DFT
  • Surface magnetism
  • Transition-metal di-chalcogenide

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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