Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study
The adsorption of crotonaldehyde on Cu-Pt alloy surfaces was characterized by density functional theory (DFT). Two surfaces were considered: Cu<sub>2</sub>Pt/Cu(111) and Cu<sub>3</sub>Pt/Cu(111). It was determined that the presence of Pt on the surface, even when isolated as...
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| Format: | Article |
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MDPI AG
2023-03-01
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| Series: | Chemistry |
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| Online Access: | https://www.mdpi.com/2624-8549/5/1/34 |
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| author | Ricardo Ruvalcaba Jonathan Guerrero-Sanchez Noboru Takeuchi Francisco Zaera |
| author_facet | Ricardo Ruvalcaba Jonathan Guerrero-Sanchez Noboru Takeuchi Francisco Zaera |
| author_sort | Ricardo Ruvalcaba |
| collection | DOAJ |
| description | The adsorption of crotonaldehyde on Cu-Pt alloy surfaces was characterized by density functional theory (DFT). Two surfaces were considered: Cu<sub>2</sub>Pt/Cu(111) and Cu<sub>3</sub>Pt/Cu(111). It was determined that the presence of Pt on the surface, even when isolated as single atoms fully surrounded by Cu, provides additional stability for the adsorbates, increasing the magnitude of the adsorption energy by as much as 40 kJ/mol. The preferred bonding on both surfaces is via multiple coordination, with the most stable configuration being a cis arrangement with di-σ bonding of the C=O bond across a Cu–Cu bridge and an additional π bonding to a Pt atom. The fact that Pt significantly affects the adsorption of unsaturated aldehydes such as crotonaldehyde explains why the kinetics of their hydrogenation using single-atom alloy (SAA) catalysts vary with alloy composition, as we previously reported, and brings into question the simple model in which the role of Pt is only to promote the dissociation of H<sub>2</sub>. |
| first_indexed | 2024-03-11T06:46:30Z |
| format | Article |
| id | doaj.art-3e317f8215784c299e79a43badc0298c |
| institution | Directory Open Access Journal |
| issn | 2624-8549 |
| language | English |
| last_indexed | 2024-03-11T06:46:30Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry |
| spelling | doaj.art-3e317f8215784c299e79a43badc0298c2023-11-17T10:15:48ZengMDPI AGChemistry2624-85492023-03-015146347810.3390/chemistry5010034Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics StudyRicardo Ruvalcaba0Jonathan Guerrero-Sanchez1Noboru Takeuchi2Francisco Zaera3Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Ensenada 22860, Baja California, MexicoCentro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Ensenada 22860, Baja California, MexicoCentro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Ensenada 22860, Baja California, MexicoDepartment of Chemistry and UCR Center for Catalysis, University of California Riverside, Riverside, CA 9252, USAThe adsorption of crotonaldehyde on Cu-Pt alloy surfaces was characterized by density functional theory (DFT). Two surfaces were considered: Cu<sub>2</sub>Pt/Cu(111) and Cu<sub>3</sub>Pt/Cu(111). It was determined that the presence of Pt on the surface, even when isolated as single atoms fully surrounded by Cu, provides additional stability for the adsorbates, increasing the magnitude of the adsorption energy by as much as 40 kJ/mol. The preferred bonding on both surfaces is via multiple coordination, with the most stable configuration being a cis arrangement with di-σ bonding of the C=O bond across a Cu–Cu bridge and an additional π bonding to a Pt atom. The fact that Pt significantly affects the adsorption of unsaturated aldehydes such as crotonaldehyde explains why the kinetics of their hydrogenation using single-atom alloy (SAA) catalysts vary with alloy composition, as we previously reported, and brings into question the simple model in which the role of Pt is only to promote the dissociation of H<sub>2</sub>.https://www.mdpi.com/2624-8549/5/1/34catalysissingle-atom alloysselective hydrogenationunsaturated aldehydesdensity functional theory |
| spellingShingle | Ricardo Ruvalcaba Jonathan Guerrero-Sanchez Noboru Takeuchi Francisco Zaera Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study Chemistry catalysis single-atom alloys selective hydrogenation unsaturated aldehydes density functional theory |
| title | Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study |
| title_full | Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study |
| title_fullStr | Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study |
| title_full_unstemmed | Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study |
| title_short | Crotonaldehyde Adsorption on Cu-Pt Surface Alloys: A Quantum Mechanics Study |
| title_sort | crotonaldehyde adsorption on cu pt surface alloys a quantum mechanics study |
| topic | catalysis single-atom alloys selective hydrogenation unsaturated aldehydes density functional theory |
| url | https://www.mdpi.com/2624-8549/5/1/34 |
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