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NO disproportionation over defective 1T'-MoS2 monolayers

Abstract

MoS2 monolayers are usually born with vacancies (most likely missing S atoms). Here, by using the first-principles calculations, we prove that 1T'-MoS2 monolayers are an efficient catalyst for NO disproportionation. The reaction starts with NO adsorptions at the S vacancies. Later coming NO molecules react with the already adsorbed ones to afford NO2 molecules, which readily desorb. The remaining N-doped MoS2 sheets can then easily react with NO molecules to produce N2O, which can be heated to desorb. Thus, the S vacancies are recovered and the catalytic cycle is completed. The NO2 formation step has a relatively high barrier of 1.58 eV, but it can be lowered to 0.19 and 0.56 eV by applying biaxial -3% and 3% strain, respectively. The reaction mechanism is totally different from those catalyzed by metal-centered catalysts (complexes, clusters, or metal-organic frameworks), which feature the N2O formation as the rate-limiting step and NO2 in the metal-nitrite complexes cannot be released. Our work paves the way of strain engineering two-dimensional (2D) materials into efficient NO disproportionation catalysts.

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Supplementary files

Article information


Submitted
03 Apr 2020
Accepted
19 May 2020
First published
20 May 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

NO disproportionation over defective 1T'-MoS2 monolayers

Y. Linghu and C. wu, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP01800G

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