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dc.contributor.authorCheng, Hong-ye
dc.contributor.authorZhu, Yi-An
dc.contributor.authorChen, De
dc.contributor.authorÅstrand, Per-Olof
dc.contributor.authorLi, Ping
dc.contributor.authorQi, Zhiwen
dc.contributor.authorZhou, Xing-Gui
dc.date.accessioned2017-10-27T11:10:13Z
dc.date.available2017-10-27T11:10:13Z
dc.date.created2014-10-20T19:24:00Z
dc.date.issued2014
dc.identifier.citationJournal of Physical Chemistry C. 2014, 118 (41), 23711-23722.nb_NO
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11250/2462577
dc.description.abstractMolecular dynamics simulations employing the ReaxFF reactive force field have been carried out to analyze the structural evolution of fishbone-type carbon nanofiber-supported Pt nanoparticles, with particle size ranging from 5.6 to 30.7 Å. Simulated results indicate that upon adsorption the distribution of first-shell Pt–Pt coordination number and radial distribution function change significantly in Pt nanoparticles up to 2 nm in size and that the restructuring degree of the Pt nanoparticles decreases with particle size, which is attributed both to the reduced binding energy per Pt atom bonded to support and to the increased cohesive energy of the Pt nanoparticles. In the Pt10 particle, the majority of the Pt atoms are detached from the metal particle, leading to atomic adsorption of single Pt atoms on the support. As the Pt particle size is increased to ∼3 nm, however, the crystalline degree of Pt nanoparticles is even higher than that of the corresponding isolated nanoparticles because the strong metal–support interaction has a positive effect on the crystalline degree of the upper part of Pt nanoparticles. Two surface properties of the Pt nanoparticles, namely, Pt dispersion and coordination number of surface Pt atoms, are then computed and found to decrease and increase, respectively, with particle size. Thus, on-purpose control of particle size (and hence the metal–metal and metal–support interactions) is of crucial importance for tuning the superficial structures of supported active metal particles, which eventually determine the adsorption and catalytic properties of catalysts.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.titleEvolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Studynb_NO
dc.typeJournal articlenb_NO
dc.description.versionsubmittedVersionnb_NO
dc.source.pagenumber23711-23722nb_NO
dc.source.volume118nb_NO
dc.source.journalJournal of Physical Chemistry Cnb_NO
dc.source.issue41nb_NO
dc.identifier.doi10.1021/jp505554w
dc.identifier.cristin1165452
dc.relation.projectNorges forskningsråd: 209337nb_NO
dc.relation.projectNotur/NorStore: NN4685Knb_NO
dc.description.localcodeThis is a submitted manuscript of an article published by American Chemical Society in Journal of Physical Chemistry C, September 23, 2014nb_NO
cristin.unitcode194,66,30,0
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextpreprint
cristin.qualitycode1


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