Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation

Mostafa Hasanian, Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk, Adri C.T. van Duin

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like; solar cells, photocatalysis, lithium-ion batteries, nanoelectronics, and electrocatalysis. Similar to graphene and other 2D materials, the physical and chemical properties of MoS2 can be tuned by the chemical functionalization and defects. In this investigation, our objective is to explore the mechanical properties of single-layer MoS2 functionalized by the hydrogen atoms. We moreover analyze the effects of different types of defects on the mechanical response of MoS2 at the room temperature. To investigate these systems, we conducted reactive molecular dynamics simulations using the ReaxFF forcefield. We demonstrate that an increase in the hydrogen adatoms or defects contents significantly affects the critical mechanical characteristics of MoS2; elastic modulus, tensile strength, stretchability and failure behavior. Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 and the design of nanodevices.

Original languageEnglish
Pages (from-to)157-164
Number of pages8
JournalExtreme Mechanics Letters
Publication statusPublished - 2018 Jul


  • 2D materials
  • Defects
  • Hydrogen adsorption
  • Mechanical properties
  • ReaxFF

ASJC Scopus subject areas

  • Bioengineering
  • Chemical Engineering (miscellaneous)
  • Engineering (miscellaneous)
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'Hydrogenation and defect formation control the strength and ductility of MoS<sub>2</sub> nanosheets: Reactive molecular dynamics simulation'. Together they form a unique fingerprint.

Cite this