Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study
In this study, adsorption of crotonaldehyde (C4H6O) on catalysts composed by Pt and Sn was examined using periodic density functional theory (DFT) calculations. Therefore, different compositions of catalysts were evaluated such as, PtSn(110), Pt3Sn(111), PtSn4(010) and Pt3Sn(111)/Pt(111) surfaces. T...
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Elsevier
2025-05-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625002073 |
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| author | Mario Saavedra-Torres Felipe Toledo Yoan Hidalgo-Rosa David Contreras Eduardo Schott Ximena Zarate |
| author_facet | Mario Saavedra-Torres Felipe Toledo Yoan Hidalgo-Rosa David Contreras Eduardo Schott Ximena Zarate |
| author_sort | Mario Saavedra-Torres |
| collection | DOAJ |
| description | In this study, adsorption of crotonaldehyde (C4H6O) on catalysts composed by Pt and Sn was examined using periodic density functional theory (DFT) calculations. Therefore, different compositions of catalysts were evaluated such as, PtSn(110), Pt3Sn(111), PtSn4(010) and Pt3Sn(111)/Pt(111) surfaces. The surfaces were modeled with the aim to get new insight of the Pt atom dilution in the surface maintaining the catalytic activity. In all studied systems, when Sn atoms are located on the surface layer, O(cro)-Sn interactions occur and the C(cro)-Pt distances get shorter. For larger abundance of Sn in PtSn4(010) produced a considerable decrease of the interacting configurations number towards Pt atoms, being the most observed interaction the O(cro)-Pt . The results allowed us to show that the interactions might induce the conversion of crotonaldehyde towards hydrogenation products, i.e. those interactions through the carbonyl oxygen with the catalysts could result in crotyl alcohol, while those with CC double bond on the surface could produce butyraldehyde or 1-butanol. The study provides the first insights for the understanding of crotonaldehyde adsorption on PtxSny at the atomic level, particularly the role of Sn adsorption sites. |
| format | Article |
| id | doaj-art-33d1e27a36e646b984bc8e3465eba68c |
| institution | DOAJ |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
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| series | Results in Chemistry |
| spelling | doaj-art-33d1e27a36e646b984bc8e3465eba68c2025-08-20T03:10:42ZengElsevierResults in Chemistry2211-71562025-05-011510222410.1016/j.rechem.2025.102224Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT studyMario Saavedra-Torres0Felipe Toledo1Yoan Hidalgo-Rosa2David Contreras3Eduardo Schott4Ximena Zarate5Millennium Nucleus in Catalytic Processes towards Sustainable Chemistry (CSC), ANID Millennium Science Initiative Program, Santiago 8320000, ChileFacultad de Ciencias Químicas, Edmundo Larenas 129, Universidad de Concepción, ChileCentro de Nanotecnología Aplicada, Facultad de Ciencias, Ingeniería y Tecnología, Universidad Mayor, Camino La Pirámide 5750, Huechuraba, Santiago 8580745, ChileFacultad de Ciencias Químicas, Edmundo Larenas 129, Universidad de Concepción, Chile; Millennium Nucleus in Catalytic Processes towards Sustainable Chemistry (CSC), ANID Millennium Science Initiative Program, Santiago 8320000, ChileDepartamento de Química Inorgánica, Facultad de Química Y de Farmacia, Centro de Energía UC, Centro de Investigación en Nanotecnología y Materiales Avanzados CIEN-UC, Pontificia Universidad Católica de Chile, Avenida Vicuña Mackenna, 4860 Santiago, Chile; Millennium Nucleus in Catalytic Processes towards Sustainable Chemistry (CSC), ANID Millennium Science Initiative Program, Santiago 8320000, ChileInstituto de Ciencias Aplicadas, Facultad de Ingeniería, Universidad Autónoma de Chile, Av. Pedro de Valdivia 425, Santiago, Chile; Corresponding autor at: Instituto de Ciencias Aplicadas, Facultad de Ingeniería, Universidad Autonóma de Chile, Santiago, Chile.In this study, adsorption of crotonaldehyde (C4H6O) on catalysts composed by Pt and Sn was examined using periodic density functional theory (DFT) calculations. Therefore, different compositions of catalysts were evaluated such as, PtSn(110), Pt3Sn(111), PtSn4(010) and Pt3Sn(111)/Pt(111) surfaces. The surfaces were modeled with the aim to get new insight of the Pt atom dilution in the surface maintaining the catalytic activity. In all studied systems, when Sn atoms are located on the surface layer, O(cro)-Sn interactions occur and the C(cro)-Pt distances get shorter. For larger abundance of Sn in PtSn4(010) produced a considerable decrease of the interacting configurations number towards Pt atoms, being the most observed interaction the O(cro)-Pt . The results allowed us to show that the interactions might induce the conversion of crotonaldehyde towards hydrogenation products, i.e. those interactions through the carbonyl oxygen with the catalysts could result in crotyl alcohol, while those with CC double bond on the surface could produce butyraldehyde or 1-butanol. The study provides the first insights for the understanding of crotonaldehyde adsorption on PtxSny at the atomic level, particularly the role of Sn adsorption sites.http://www.sciencedirect.com/science/article/pii/S2211715625002073DFTAdsorptionCrotonaldehydePtxSny surfaces |
| spellingShingle | Mario Saavedra-Torres Felipe Toledo Yoan Hidalgo-Rosa David Contreras Eduardo Schott Ximena Zarate Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study Results in Chemistry DFT Adsorption Crotonaldehyde PtxSny surfaces |
| title | Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study |
| title_full | Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study |
| title_fullStr | Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study |
| title_full_unstemmed | Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study |
| title_short | Role of Sn atoms on the Crotonaldehyde (2-Butenal) adsorption over bimetallic catalysts PtSn(110), Pt3Sn(111)/Pt(111), Pt3Sn(111) and PtSn4(010): A periodic DFT study |
| title_sort | role of sn atoms on the crotonaldehyde 2 butenal adsorption over bimetallic catalysts ptsn 110 pt3sn 111 pt 111 pt3sn 111 and ptsn4 010 a periodic dft study |
| topic | DFT Adsorption Crotonaldehyde PtxSny surfaces |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625002073 |
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