Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles
The electroreduction of CO _2 to carbon-containing products carries considerable significance. Cu-Au alloys have been considered as potential bimetallic catalysts recently. However, the current theoretical study of obtaining Cu-Au alloys that could enhance the catalytic activity is insufficiently th...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/acc830 |
| _version_ | 1797746448194863104 |
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| author | Haowei Cui Kun Meng |
| author_facet | Haowei Cui Kun Meng |
| author_sort | Haowei Cui |
| collection | DOAJ |
| description | The electroreduction of CO _2 to carbon-containing products carries considerable significance. Cu-Au alloys have been considered as potential bimetallic catalysts recently. However, the current theoretical study of obtaining Cu-Au alloys that could enhance the catalytic activity is insufficiently thorough. Herein, the structural properties and phase transition rules of Cu-Au nanoparticles are investigated utilizing molecular dynamics. The results indicate that the percentage of disordered atoms in Cu-Au nanoparticles decreases and the melting temperature increases with the growth of particle size. Moreover, the coordination number decreases with increasing radial distance. Cu-Au nanoparticles are coexisting in crystalline and amorphous states during melting. The structural properties of Cu-Au catalysts could be regulated by the phase transition rules, which provided a theoretical basis for the modification of surface activity. |
| first_indexed | 2024-03-12T15:36:59Z |
| format | Article |
| id | doaj.art-145085f5e2e94dc1a03ba0e82168cb4a |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:36:59Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-145085f5e2e94dc1a03ba0e82168cb4a2023-08-09T16:08:38ZengIOP PublishingMaterials Research Express2053-15912023-01-0110404500110.1088/2053-1591/acc830Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticlesHaowei Cui0https://orcid.org/0000-0001-7768-7945Kun Meng1https://orcid.org/0000-0002-6359-7751Department of Preparatory Education, Baise University , Baise 533000, People’s Republic of ChinaFaculty of Materials Science and Engineering, Kunming University of Science and Technology , Kunming 650093, People’s Republic of ChinaThe electroreduction of CO _2 to carbon-containing products carries considerable significance. Cu-Au alloys have been considered as potential bimetallic catalysts recently. However, the current theoretical study of obtaining Cu-Au alloys that could enhance the catalytic activity is insufficiently thorough. Herein, the structural properties and phase transition rules of Cu-Au nanoparticles are investigated utilizing molecular dynamics. The results indicate that the percentage of disordered atoms in Cu-Au nanoparticles decreases and the melting temperature increases with the growth of particle size. Moreover, the coordination number decreases with increasing radial distance. Cu-Au nanoparticles are coexisting in crystalline and amorphous states during melting. The structural properties of Cu-Au catalysts could be regulated by the phase transition rules, which provided a theoretical basis for the modification of surface activity.https://doi.org/10.1088/2053-1591/acc830molecular dynamicsCu-Au nanoparticlesphase transitioncoordination numbercatalytic activity |
| spellingShingle | Haowei Cui Kun Meng Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles Materials Research Express molecular dynamics Cu-Au nanoparticles phase transition coordination number catalytic activity |
| title | Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles |
| title_full | Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles |
| title_fullStr | Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles |
| title_full_unstemmed | Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles |
| title_short | Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles |
| title_sort | molecular dynamics study on the structural properties and phase transformation of cu au nanoparticles |
| topic | molecular dynamics Cu-Au nanoparticles phase transition coordination number catalytic activity |
| url | https://doi.org/10.1088/2053-1591/acc830 |
| work_keys_str_mv | AT haoweicui moleculardynamicsstudyonthestructuralpropertiesandphasetransformationofcuaunanoparticles AT kunmeng moleculardynamicsstudyonthestructuralpropertiesandphasetransformationofcuaunanoparticles |