2023
DOI: 10.3847/1538-4357/acafde
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Surface Reaction of Methyl Mercaptan (CH3SH) with Hydrogen Atoms on Amorphous Solid Water

Abstract: Methyl mercaptan (CH3SH) is one of the S-bearing organic compounds found in the interstellar medium (ISM). In this study, we investigated the surface reactions of solid CH3SH with H atoms on amorphous solid water using experimental and computational methods to examine their physicochemical behavior in the ISM. Consequently, the primary product was discovered to be CH4. As the computational studies show that the dominant reaction pathway is H + CH3SH → CH3 + H2S, the observed CH4 would result from H addition to… Show more

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Cited by 5 publications
(3 citation statements)
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“…The theoretical calculations by Zhang et al predict that the hydrogen abstraction channel from the SH group (CH 3 CH 2 SH + H → CH 3 CH 2 S + H 2 ) is the dominant route in vacuum (Δ E a ≈ 1610 K), but that the C–S bond breaking channel (CH 3 CH 2 SH + H → CH 3 CH 2 + H 2 S) is also likely to proceed (Δ E a ≈ 1761 K). The contribution from these channels might vary when surfaces are considered (as was shown by Nguyen et al within their work and in comparison to Lamberts for the analogous reactions involving CH 3 SH). We do not find any evidence (such as a peak in mass signal) for the presence of CH 3 CH 2 SSCH 2 CH 3 (diethyl disulfide, DEDS) in our experimentsthe presumed product of the recombination of two CH 3 CH 2 S radicals.…”
Section: Resultsmentioning
confidence: 92%
“…The theoretical calculations by Zhang et al predict that the hydrogen abstraction channel from the SH group (CH 3 CH 2 SH + H → CH 3 CH 2 S + H 2 ) is the dominant route in vacuum (Δ E a ≈ 1610 K), but that the C–S bond breaking channel (CH 3 CH 2 SH + H → CH 3 CH 2 + H 2 S) is also likely to proceed (Δ E a ≈ 1761 K). The contribution from these channels might vary when surfaces are considered (as was shown by Nguyen et al within their work and in comparison to Lamberts for the analogous reactions involving CH 3 SH). We do not find any evidence (such as a peak in mass signal) for the presence of CH 3 CH 2 SSCH 2 CH 3 (diethyl disulfide, DEDS) in our experimentsthe presumed product of the recombination of two CH 3 CH 2 S radicals.…”
Section: Resultsmentioning
confidence: 92%
“…Depending on the combination of dangling atoms at the binding site on ice, a range of binding energies was found for OH (0.06-0.74 eV), 14 HCO (0.12-0.42 eV), 14 CH 3 (0.11-0.26 eV), 14 CH 3 O (0.10-0.50 eV), 15 PH 2 (0.16-0.21 eV), 16 PH (0.12-0.16 eV) 16 P (0.07-0.15 eV), 16 OCSH (0.19-0.46 eV). 17 We have also calculated radical reactions on ices; PH 3 + D 16 and OCS + H, 17 and CH 3 SH + H, 18 where the computed reaction mechanisms explained the experimental results.…”
Section: Introductionmentioning
confidence: 75%
“…Pure ab initio quantum chemical models and computations of such behavior hold significant promise. These could be surfaces where the molecules are embedded into the material such as in ice, or they could be more where the surface holds onto the reactants and catalyzes the reaction. , Astrochemical surface reactions may be modeled in small clusters , or under periodic conditions as often utilized in materials science . In any case, one of the next frontiers in quantum chemistry as applied to astrochemistry is at the gas–surface interface.…”
Section: The Future Of Quantum Chemistry In Astrochemistrymentioning
confidence: 99%