Topotactic Growth of Edge-Terminated MoS2 from MoO2 Nanocrystals

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  • Christian Dahl-Petersen, Haldor Topsøe A/S
  • ,
  • Manuel Šarić, Technical University of Denmark
  • ,
  • Michael Brorson, Haldor Topsøe A/S
  • ,
  • Poul Georg Moses, Haldor Topsøe A/S
  • ,
  • Jan Rossmeisl, Københavns Universitet
  • ,
  • Jeppe Vang Lauritsen
  • Stig Helveg, Haldor Topsøe A/S

Layered transition metal dichalcogenides have distinct physicochemical properties at their edge-terminations. The production of an abundant density of edge structures is, however, impeded by the excess surface energy of edges compared to basal planes and would benefit from insight into the atomic growth mechanisms. Here, we show that edge-terminated MoS2 nanostructures can form during sulfidation of MoO2 nanocrystals by using in situ transmission electron microscopy (TEM). Time-resolved TEM image series reveal that the MoO2 surface can sulfide by inward progression of MoO2(202):MoS2(002) interfaces, resulting in upright-oriented and edge-exposing MoS2 sheets. This topotactic growth is rationalized in the interplay with density functional theory calculations by successive O-S exchange and Mo sublattice restructuring steps. The analysis shows that formation of edge-terminated MoS2 is energetically favorable at MoO2(110) surfaces and provides a necessary requirement for the propensity of a specific MoO2 surface termination to form edge-terminated MoS2. Thus, the present findings should benefit the rational development of transition metal dichalcogenide nanomaterials with abundant edge terminations.

Original languageEnglish
JournalACS Nano
Pages (from-to)5351-5358
Number of pages8
Publication statusPublished - 26 Jun 2018

    Research areas

  • density functional theory, edge termination, growth mechanism, in situ transmission electron microscopy, MoS, topotaxy

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