Defect Design of Two-Dimensional MoS2 Structures by Using a Graphene Layer and Potato Stamp Concept

Dundar E. Yilmaz, Roghayyeh Lotfi, Chowdhury Ashraf, Sungwook Hong, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


We propose a novel method to create vacancy defects on MoS2 structures. The method is similar to a potato stamp process, which involves creating vacancy defects on a graphene layer and stamping to the MoS2 surface. On the basis of nudged elastic band and density functional theory calculations, we predict that sulfur atoms on the surface will diffuse into the vacancy sites of the graphene layer. Separation of the graphene layer will carry away diffused sulfur atoms, leaving the MoS2 surface with sulfur vacancy defects. We carried out molecular dynamics simulations with the ReaxFF reactive force field to test the potato stamp concept and then functionalized the MoS2 surface defects with epoxy molecules. We observed dissociation of epoxy molecules at the vacancy site, in which the exposed metal atoms had catalytic activity.

Original languageEnglish (US)
Pages (from-to)11911-11917
Number of pages7
JournalJournal of Physical Chemistry C
Issue number22
StatePublished - Jun 7 2018

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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