First-principles study of H2 adsorption mechanism on defective MoSe2/graphene heterostructures

Wadha Alfalasi, Nacir Tit

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


Recently, as a promising energy carrier, hydrogen attracted intensive research interest. In the present work, the spin-polarized density-functional theory (DFT) is applied to investigate the adsorption of hydrogen-gas molecules on six different adsorbents: (1) MoSe2 monolayer (ML) with single vacancy of Mo; (2) Mn-doped MoSe2 ML at either Mo or Se site; (3) MoSe2:VMo/graphene heterostructure; and (4) MoSe2:Mn/graphene heterostructure. MoSe2:VMo/graphene heterostructure showed the highest adsorption energy of − 0.41 eV, but H2 molecule exhibits chemisorption associated with dissociation which qualify it for gas sensing applications. MoSe2:Mn doping Se site stands prone to be the best candidate for H2 storage. The energy adsorption of H2 molecule on top of Mn site is E ads = − 0.28 eV. The desorption is shown to cost an energy of about 0.36 eV. Furthermore, the uptake capacity can further be enhanced by increasing the doping concentration of Mn (e.g., MoSe2:2Mn@2Se was tested and found to reach 2.9% wt). Graphical abstract: [Figure not available: see fulltext.].

Original languageEnglish
Pages (from-to)365-370
Number of pages6
JournalMRS Advances
Issue number7
Publication statusPublished - Jun 2023

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'First-principles study of H2 adsorption mechanism on defective MoSe2/graphene heterostructures'. Together they form a unique fingerprint.

Cite this