Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach
We performed a structural investigation on the adsorption and activation of CO2 molecules on different sized Pt clusters to study the effect of Pt cluster size on CO2 adsorption. Several Ptx clusters (x = 1–5 and 13) were analyzed to represent metal dispersion on surfaces and nanoscale metal cluster...
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| Format: | Article |
| Language: | English |
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Springer Science and Business Media Deutschland GmbH
2022
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| Online Access: | https://repository.ugm.ac.id/284449/1/Prasetyo_MIPA.pdf |
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| author | Prasetyo, Niko Wicaksono, Hanan Rizal |
| author_facet | Prasetyo, Niko Wicaksono, Hanan Rizal |
| author_sort | Prasetyo, Niko |
| collection | UGM |
| description | We performed a structural investigation on the adsorption and activation of CO2 molecules on different sized Pt clusters to study the effect of Pt cluster size on CO2 adsorption. Several Ptx clusters (x = 1–5 and 13) were analyzed to represent metal dispersion on surfaces and nanoscale metal clusters. For (110) γ-alumina surfaces, the Pt2 cluster site was the most stable. In addition, the Pt3 cluster site was the most stable for CO2 adsorption on Pt/Al2O3. Charge transfer from Pt clusters to CO2 was critical for CO2 activation. |
| first_indexed | 2024-03-14T00:10:18Z |
| format | Article |
| id | oai:generic.eprints.org:284449 |
| institution | Universiti Gadjah Mada |
| language | English |
| last_indexed | 2024-03-14T00:10:18Z |
| publishDate | 2022 |
| publisher | Springer Science and Business Media Deutschland GmbH |
| record_format | dspace |
| spelling | oai:generic.eprints.org:2844492023-12-21T07:27:00Z https://repository.ugm.ac.id/284449/ Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach Prasetyo, Niko Wicaksono, Hanan Rizal Chemical Science Mathematics and Applied Sciences We performed a structural investigation on the adsorption and activation of CO2 molecules on different sized Pt clusters to study the effect of Pt cluster size on CO2 adsorption. Several Ptx clusters (x = 1–5 and 13) were analyzed to represent metal dispersion on surfaces and nanoscale metal clusters. For (110) γ-alumina surfaces, the Pt2 cluster site was the most stable. In addition, the Pt3 cluster site was the most stable for CO2 adsorption on Pt/Al2O3. Charge transfer from Pt clusters to CO2 was critical for CO2 activation. Springer Science and Business Media Deutschland GmbH 2022-05-05 Article PeerReviewed application/pdf en https://repository.ugm.ac.id/284449/1/Prasetyo_MIPA.pdf Prasetyo, Niko and Wicaksono, Hanan Rizal (2022) Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach. Journal of Molecular Modeling, 28 (137). pp. 1-8. ISSN 16102940 https://link.springer.com/article/10.1007/s00894-022-05126-7 https://doi.org/10.1007/s00894-022-05126-7 |
| spellingShingle | Chemical Science Mathematics and Applied Sciences Prasetyo, Niko Wicaksono, Hanan Rizal Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach |
| title | Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach |
| title_full | Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach |
| title_fullStr | Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach |
| title_full_unstemmed | Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach |
| title_short | Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach |
| title_sort | effect of pt cluster size on co2 adsorption and activation on 110 and 100 γ alumina surfaces insights from dft using a periodic boundary approach |
| topic | Chemical Science Mathematics and Applied Sciences |
| url | https://repository.ugm.ac.id/284449/1/Prasetyo_MIPA.pdf |
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