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NO disproportionation over defective 1T'-MoS2 monolayers.

Yaoyao Linghu1, Chao Wu

  • 1Frontier Institute of Science and Technology, Xi'an Jiaotong University, Xi'an 710054, China. chaowu@mail.xjtu.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|June 5, 2020
PubMed
Summary

Defective 1T' Molybdenum disulfide (MoS2) monolayers efficiently catalyze nitrogen monoxide (NO) disproportionation. Strain engineering enhances this catalytic activity, offering a novel approach for NO removal.

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Area of Science:

  • Materials Science
  • Catalysis
  • Surface Chemistry

Background:

  • Molybdenum disulfide (MoS2) monolayers often contain sulfur vacancies.
  • These vacancies expose reactive molybdenum (Mo) atoms, enabling strong binding with small molecules.

Purpose of the Study:

  • To investigate the catalytic potential of 1T'-MoS2 monolayers for nitrogen monoxide (NO) disproportionation.
  • To explore the role of vacancies and strain in enhancing catalytic efficiency.

Main Methods:

  • First-principles calculations were employed to model the reaction mechanism.
  • The study analyzed adsorption, reaction pathways, activation barriers, and desorption processes.

Main Results:

  • 1T'-MoS2 monolayers with sulfur vacancies effectively catalyze NO disproportionation into NO2 and N2O.
  • The NO2 formation step, initially with a high activation barrier (1.58 eV), is significantly reduced by biaxial strain (-3% strain to 0.19 eV; 3% strain to 0.56 eV).
  • The catalytic cycle involves NO adsorption, NO2 desorption, N2O formation, and catalyst recovery.

Conclusions:

  • Defective 1T'-MoS2 monolayers are efficient catalysts for NO disproportionation, differing mechanistically from metal-centered catalysts.
  • Strain engineering of 2D materials presents a promising strategy for developing advanced catalysts for environmental remediation.