Dataset.
Adsorption of Neutral and Charged S-Bearing Species onto Olivine Nanoclusters [Dataset]
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/369517
Digital.CSIC. Repositorio Institucional del CSIC
- Perrero, Jessica
- Beitia-Antero, Leire
- Fuente, Asunción
- Ugliengo, Piero
- Rimola, Albert
The Supporting Material contains the cartesian coordinates of optimized minima and transition state for the reaction studied in the paper, in .xyz format, computed using ORCA code. The folders are relative to:
structures of the first benchmark, optimized at 𝜔B97M-V/def2-TZVP level of theory;
structures of the second benchmark, optimized at B3LYP-D3(BJ), 𝜔B97M-V and r2SCAN-3c levels of theory, plus NEB structures at 𝜔B97M-V level;
adsorption of H2O, H2S, CO and CS on forsterite, cluster A and cluster B at 𝜔B97M-V/def2-TZVP level of theory:
adsorption of the 9 S-bearing species on cluster C at 𝜔B97M-V/def2-TZVP level of theory., Peer reviewed
DOI: http://hdl.handle.net/10261/369517
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/369517
HANDLE: http://hdl.handle.net/10261/369517
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/369517
Ver en: http://hdl.handle.net/10261/369517
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/369517
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1 Documentos relacionados
1 Documentos relacionados
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/369509
Artículo científico (article). 2024
THEORETICAL MODELLING OF THE ADSORPTION OF NEUTRAL AND CHARGED SULPHUR-BEARING SPECIES ON TO OLIVINE NANOCLUSTERS
Digital.CSIC. Repositorio Institucional del CSIC
- Perrero, Jessica
- Beitia-Antero, Leire
- Fuente, Asunción
- Ugliengo, Piero
- Rimola, Albert
Sulphur depletion in the interstellar medium (ISM) is a long-standing issue, as only 1 per cent of its cosmic abundance is detected in dense molecular clouds (MCs), while it does not appear to be depleted in other environments. In addition to gas phase species, MCs also contain interstellar dust grains, which are irregular, micron-sized, solid aggregates of carbonaceous materials, and/or silicates. Grains provide a surface where species can meet, accrete, and react. Although freeze-out of sulphur on to dust grains could explain its depletion, only OCS and, tentatively, SO2 were observed on their surfaces. Therefore, it is our aim to investigate the interaction between sulphur-containing species and the exposed mineral core of the grains at a stage prior to when sulphur depletion is observed. Here, the grain core is represented by olivine nanoclusters, one of the most abundant minerals in the ISM, with composition Mg4Si2O8 and Mg3FeSi2O8. We performed a series of quantum mechanical calculations to characterize the adsorption of nine S-bearing species, both neutral and charged, on to the nanoclusters. Our calculations reveal that the Fe–S interaction is preferred to Mg–S, causing sometimes the chemisorption of the adsorbate. These species are more strongly adsorbed on the bare dust grain silicate cores than on water ice mantles, and hence therefore likely sticking on the surface of grains forming part of the grain core. This demonstrates that the interaction of bare grains with sulphur species in cloud envelopes can determine the S-depletion observed in dense molecular clouds., This project has received funding within the European Union’s Horizon 2020 research and innovation programme from the European Research Council (ERC) for the projects ‘Quantum Chemistry on Interstellar Grains’ (QUANTUMGRAIN), grant agreement number 865657 and ‘The trail of sulphur: from molecular clouds to life’ (SUL4LIFE), grant agreement number 101096293, and from the Marie Sklodowska-Curie for the project ‘Astro-Chemical Origins’ (ACO), grant agreement number 811312. The Italian Space Agency for co-funding the Life in Space Project (ASI N. 2019-3-U.O), the Italian MUR (PRIN 2020, Astrochemistry beyond the second period elements, Prot. 2020AFB3FX) are also acknowledged for financial support. JP acknowledges support from the Project CH4.0 under the MUR programme ‘Dipartimenti di Eccellenza 2023–2027’ (CUP: D13C22003520001). The Spanish MICINN is also acknowledged for funding the projects PID2021-126427NB-I00 (AR), PID2019-106235GB-I00 (AF), and PID2020-116726RB-I00 (LB-A)., Peer reviewed
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1 Versiones
1 Versiones
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/369517
Dataset. 2023
ADSORPTION OF NEUTRAL AND CHARGED S-BEARING SPECIES ONTO OLIVINE NANOCLUSTERS [DATASET]
Digital.CSIC. Repositorio Institucional del CSIC
- Perrero, Jessica
- Beitia-Antero, Leire
- Fuente, Asunción
- Ugliengo, Piero
- Rimola, Albert
The Supporting Material contains the cartesian coordinates of optimized minima and transition state for the reaction studied in the paper, in .xyz format, computed using ORCA code. The folders are relative to:
structures of the first benchmark, optimized at 𝜔B97M-V/def2-TZVP level of theory;
structures of the second benchmark, optimized at B3LYP-D3(BJ), 𝜔B97M-V and r2SCAN-3c levels of theory, plus NEB structures at 𝜔B97M-V level;
adsorption of H2O, H2S, CO and CS on forsterite, cluster A and cluster B at 𝜔B97M-V/def2-TZVP level of theory:
adsorption of the 9 S-bearing species on cluster C at 𝜔B97M-V/def2-TZVP level of theory., Peer reviewed
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