Catalytic reduction of N2O over Si-embedded MoS2 monolayer: A single-atom catalyst approach

Abstract Based on density functional theory calculations, the catalytic reduction of N2O by CO molecule over the surface of Si-embedded MoS2 (Si-MoS2) is investigated. The calculated adsorption energies reveal that N2O and CO are chemisorbed on the Si-MoS2 due to their strong orbital interaction with the Si atom. Our results indicate that the adsorbed N2O can be easily decomposed to N2 and O* moieties without activation energy. The catalytic activity of Si-MoS2 for removing of O* by CO is studied and it is found that the corresponding energy barrier (0.32 eV) is lower than those on noble metal-based catalysts.

• Publication year

  2019

• Venue

  Inorganic Chemistry Communications

• Publication date

  2019-10-01

• Fields of study

  Materials Science, Chemistry

• Identifiers
  DOI 10.1016/J.INOCHE.2019.107504
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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