Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles
Materials Research Express, ISSN: 2053-1591, Vol: 10, Issue: 4
2023
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Article Description
The electroreduction of CO 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.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85152486527&origin=inward; http://dx.doi.org/10.1088/2053-1591/acc830; https://iopscience.iop.org/article/10.1088/2053-1591/acc830; https://dx.doi.org/10.1088/2053-1591/acc830; https://validate.perfdrive.com/9730847aceed30627ebd520e46ee70b2/?ssa=c6fbe063-ab3b-470c-b4ee-66d41a77b9f7&ssb=31293249472&ssc=https%3A%2F%2Fiopscience.iop.org%2Farticle%2F10.1088%2F2053-1591%2Facc830&ssi=8f61e219-cnvj-4697-a712-7072c74e456d&ssk=botmanager_support@radware.com&ssm=46279285973941006798828833896432641&ssn=fd12c5a80ac1925cc700a6159cf72ef8f73b765553ad-d587-4971-804721&sso=789cba66-0a667121c17a6c961a742190f7c7d6937f6451e98a3edd12&ssp=51179217541734367986173505251246818&ssq=82364454292856821315070207133108123593269&ssr=NTIuMy4yMTcuMjU0&sst=com.plumanalytics&ssu=&ssv=&ssw=&ssx=eyJ1em14IjoiN2Y5MDAwNTliYWMzNmYtYzI0Mi00MmUwLWI4Y2ItNTMzOGQ0YWJiOGIyOS0xNzM0MzcwMjA3OTY2NjcyNzIwNTg0LWMzMWRlMjAxYjBiMjgwNjQ3OTg3MCIsInJkIjoiaW9wLm9yZyIsIl9fdXptZiI6IjdmNjAwMGFhYTA4MDc5LTJiNmYtNDMxZS1hYjBiLWIzNTc0MmVlNzM2ZjE3MzQzNzAyMDc5NjY2NzI3MjA1ODQtMDM2N2FjM2Q0NzIzMTllODc5ODc2In0=
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