One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction
The industrial application of polymer electrolyte membrane fuel cells is limited by the high cost of platinum catalysts. In this study, we developed a one−step synthesis strategy for low−platinum alloy catalysts based on crystal−structure predictions. Using this method, we successfully prepared a lo...
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MDPI AG
2024-11-01
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| Series: | Molecules |
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| author | Dengjie Yan Lingxin Kong Baoqiang Xu Bin Yang |
| author_facet | Dengjie Yan Lingxin Kong Baoqiang Xu Bin Yang |
| author_sort | Dengjie Yan |
| collection | DOAJ |
| description | The industrial application of polymer electrolyte membrane fuel cells is limited by the high cost of platinum catalysts. In this study, we developed a one−step synthesis strategy for low−platinum alloy catalysts based on crystal−structure predictions. Using this method, we successfully prepared a low−platinum alloy catalyst, i.e., CaPt<sub>2</sub>, which exhibits the same structure as its theoretically predicted counterpart in a single step via arc melting. There was no hazardous waste emission during the preparation of the alloy catalyst. Electrons were successfully enriched on the surfaces of platinum atoms, and the electronic structures of the platinum atoms were adjusted. The migration of oxygen intermediates during oxygen reduction was determined via an extensive oxygen−intermediate adsorption site test. The reaction path for the oxygen reduction process was determined. Electronic−structure analysis revealed the interaction mechanism between the oxygen intermediate and the platinum atom on the catalyst surface. The incorporation of calcium atoms into the alloy catalyst effectively improved the adsorption/dissociation state of the oxygen intermediates on the catalyst surface. Meanwhile, the molar fraction of platinum atoms in the CaPt<sub>2</sub> alloy catalyst reduced by 33%, thus decreasing the feedstock cost of the catalyst. The double reduction in raw materials and manufacturing costs is conducive to the popularization and application of alloy catalysts. This study provides a reference for the design and production of other functional catalysts. |
| format | Article |
| id | doaj-art-66d4b727a57f42ec8a0e8d86b5329839 |
| institution | DOAJ |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
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| series | Molecules |
| spelling | doaj-art-66d4b727a57f42ec8a0e8d86b53298392025-08-20T02:50:38ZengMDPI AGMolecules1420-30492024-11-012923563410.3390/molecules29235634One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure PredictionDengjie Yan0Lingxin Kong1Baoqiang Xu2Bin Yang3Key Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, ChinaKey Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, ChinaKey Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, ChinaKey Laboratory for Nonferrous Vacuum Metallurgy of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, ChinaThe industrial application of polymer electrolyte membrane fuel cells is limited by the high cost of platinum catalysts. In this study, we developed a one−step synthesis strategy for low−platinum alloy catalysts based on crystal−structure predictions. Using this method, we successfully prepared a low−platinum alloy catalyst, i.e., CaPt<sub>2</sub>, which exhibits the same structure as its theoretically predicted counterpart in a single step via arc melting. There was no hazardous waste emission during the preparation of the alloy catalyst. Electrons were successfully enriched on the surfaces of platinum atoms, and the electronic structures of the platinum atoms were adjusted. The migration of oxygen intermediates during oxygen reduction was determined via an extensive oxygen−intermediate adsorption site test. The reaction path for the oxygen reduction process was determined. Electronic−structure analysis revealed the interaction mechanism between the oxygen intermediate and the platinum atom on the catalyst surface. The incorporation of calcium atoms into the alloy catalyst effectively improved the adsorption/dissociation state of the oxygen intermediates on the catalyst surface. Meanwhile, the molar fraction of platinum atoms in the CaPt<sub>2</sub> alloy catalyst reduced by 33%, thus decreasing the feedstock cost of the catalyst. The double reduction in raw materials and manufacturing costs is conducive to the popularization and application of alloy catalysts. This study provides a reference for the design and production of other functional catalysts.https://www.mdpi.com/1420-3049/29/23/5634crystal−structure predictionoxygen−reduction reactionalloy catalystactive siteone−step preparation |
| spellingShingle | Dengjie Yan Lingxin Kong Baoqiang Xu Bin Yang One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction Molecules crystal−structure prediction oxygen−reduction reaction alloy catalyst active site one−step preparation |
| title | One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction |
| title_full | One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction |
| title_fullStr | One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction |
| title_full_unstemmed | One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction |
| title_short | One−Step Synthesis Strategy for a Platinum−Based Alloy Catalyst Designed via Crystal−Structure Prediction |
| title_sort | one step synthesis strategy for a platinum based alloy catalyst designed via crystal structure prediction |
| topic | crystal−structure prediction oxygen−reduction reaction alloy catalyst active site one−step preparation |
| url | https://www.mdpi.com/1420-3049/29/23/5634 |
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