Oxygen Evolution on MoS2Edges: Activation through Surface Oxidation

Naiwrit Karmodak, Oliviero Andreussi

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

The catalytic activity of zigzag (ZZ) edges of MoS2 with different surface sulfur coverages for the oxygen evolution reaction (OER) is studied using ab initio molecular dynamics simulations and hybrid explicit/implicit descriptions of the embedding aqueous medium. Following electrochemical adsorption of oxygen species, ZZ edges with S-coverage are found to undergo surface oxidation that significantly reduces the percentage of S-coverage under applied oxidative potential. The most stable morphology at the relevant potential for oxygen evolution corresponds to the oxygenated ZZ-Mo-edge with 0% S-coverage. Depending upon the reaction site, different concerted catalytic pathways are observed on this edge, with minimum thermodynamic overpotential values varying between 0.5 and 0.8 V. By performing a systematic exploration of the edge reactivity, optimal two-site catalytic pathways are observed, for which the OER overpotentials are found to be considerably reduced compared to the basal plane and S-covered ZZ edges.

Original languageEnglish
Pages (from-to)10397-10405
Number of pages9
JournalJournal of Physical Chemistry C
Volume125
Issue number19
DOIs
StatePublished - 20 May 2021

Keywords

  • chemical reactions
  • free energy
  • molecules
  • radiology
  • stability

EGS Disciplines

  • Chemistry

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