| Publons ID | 19524832 |
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| Wos ID | WOS:000368988800026 |
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| Doi | 10.1088/0031-8949/91/2/025803 |
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| Title | Theoretical studies of the adsorption of hydroxymethylidyne (COH) on Pt-alloy surfaces using density functional theory |
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| First Author | Cahyanto, Wahyu Tri; Widanarto, Wahyu; Shukri, Ganes; Kasai, Hideaki; |
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| Last Author | |
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| Authors | Cahyanto, WT; Widanarto, W; Shukri, G; Kasai, H; |
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| Publish Date | FEB 2016 |
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| Journal Name | PHYSICA SCRIPTA |
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| Citation | 4 |
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| Abstract | We present density functional calculations for the adsorption of hydroxymethylidyne (COH) on Pt, PtRu, and PtRuMo (111) surfaces. Here we clarify the adsorption mechanism by using a charge transfer analysis related to the adsorption energy. We observe that the preferred binding sites for COH are the hcp hollow Pt-Pt-Pt, hcp hollow Pt-Ru-Pt, and hcp hollow Pt-Ru-Pt adsorption sites for Pt, PtRu, and PtRuMo, respectively. Addition of Ru to form a PtRu surface increases the adsorption energy, while addition of Mo to form a PtRuMo surface decreases it. Our analyses show that the adsorption energy is determined by electron transfer between the molecular COH and the metal surfaces associated with bonding. |
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| Publish Type | Journal |
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| Publish Year | 2016 |
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| Page Begin | (not set) |
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| Page End | (not set) |
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| Issn | 0031-8949 |
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| Eissn | 1402-4896 |
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| Url | https://www.webofscience.com/wos/woscc/full-record/WOS:000368988800026 |
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| Author | WAHYU TRI CAHYANTO, S.Si, M.Si, Ph.D |
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| File | 2760.pdf |
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