Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamic simulations study
dc.contributor.author
dc.date.accessioned
2022-12-14T09:29:35Z
dc.date.available
2022-12-14T09:29:35Z
dc.date.issued
2022-12-01
dc.identifier.issn
0167-7322
dc.identifier.uri
dc.description.abstract
To achieve efficient carbon capture, utilization, and storage, it is necessary to separate CO2 from the atmosphere. In an attempt to move towards selective separation of CO2, some of us have shown that ionic liquids (ILs) can be efficiently used to separate CO2 and H2S from CH4 and H2O. In the present work, we perform Density Functional Theory and Molecular dynamics simulations for four different ILs: [DBNH][1,2,3-triaz], [DBNH][1,2,4-triaz], [DBUH][1,2,3-triaz] and [DBUH][1,2,4-triaz]. DFT calculations have unveiled the additional selective character of H2S with respect to CO2. Whereas CO2 binds to the nitrogen of the anionic moiety of the IL forming a new C-N bond, H2S transfers a proton to one of the nitrogen atoms of the IL with the consequent generation of a HS- anion. Radial distribution function analysis shows the presence of hydrogen bonds between cation and anion in neat ILs as well in presence of gases. Hydrogen bond analysis shows higher number of hydrogen bonds in the ILs between cation and the [1,2,3-triaz] anion as compared to [1,2,4-triaz] anion. Molecular dynamics simulations also show that these ionic liquids have stronger interaction with CO2 and H2S as compared to CH4. Overall, our study confirms the usage of studied ILs to efficiently capture CO2 and H2S
dc.description.sponsorship
Authors would like to thank the King Abdullah University of Science and Technology (KAUST)
Supercomputing Laboratory (KSL) for providing the necessary computational resources. A.P. is a
Serra Húnter Fellow and ICREA Academia Prize 2019. S.P.P thanks the Spanish Ministerio de
Ciencia e Innovación for Juan de la Cierva Formación fellowship (FJC2019-039623-I). M.S. and
A.P. thank the Spanish MINECO for projects PID2020-13711GB-I00 and PGC2018-097722-BI00 and the Generalitat de Catalunya for project 2017SGR39. S.P-P., AB-R., J.J.P., G.K., V.H,
A.M., thanks STEMskills Research and Education Lab Private Limited, India for providing
supervision within the workshop ‘MD simulations of Ionic Liquids’
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.relation
PID2020-13711GB-I00
PGC2018-097722-B-I00
dc.relation.isformatof
Versió postprint del document publicat a: https://doi.org/10.1016/j.molliq.2022.120558
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© Journal of Molecular Liquids, 2022, vol. 367, núm. Part B, p. 120558
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Articles publicats (D-Q)
dc.rights
Reconeixement-NoComercial-SenseObraDerivada 4.0 Internacional
dc.rights.uri
dc.source
Shaikh, Abdul Rajjak Posada-Pérez, Sergio Brotons Rufes, Artur Pajski, Jason J. Kumar, Gulshan Hussain, Vajiha Mateen, Ayesha Poater Teixidor, Albert Solà i Puig, Miquel Chawla, Mohit Cavallo, Luigi 2022 Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamic simulations study Journal of Molecular Liquids 367 Part B 120558
dc.subject
dc.title
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined Density Functional Theory and Molecular Dynamic simulations study
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.lift
2024-12-01T00:00:00Z
dc.embargo.terms
2024-12-01T00:00:00Z
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2024-12-01
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097722-B-I00/ES/REDESCUBRIMIENTO IN SILICO DE MECANISMOS ASISTIDOS DUALES DE LA CATALISIS MONOMETALICA: HACIA EL TRABAJO EN CONDICIONES SUAVES/
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
035853
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1873-3166