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dc.contributor.authorLiu, Xin
dc.contributor.authorMeng, Changgong
dc.contributor.authorHan, Yu
dc.date.accessioned2015-08-03T10:58:35Z
dc.date.available2015-08-03T10:58:35Z
dc.date.issued2013-01-24
dc.identifier.issn19327447
dc.identifier.doi10.1021/jp3090952
dc.identifier.urihttp://hdl.handle.net/10754/562618
dc.description.abstractWe studied the electronic structure of MPd12 (M = Fe, Co, Ni, Cu, Zn, Pd) nanoparticles deposited on graphene substrates and their reactivity toward O adsorption, which are directly related to the catalytic performance of these composites in oxygen reduction reaction, by first-principles-based calculations. We found that the alloying between M and Pd can enhance the stability of nanoparticles and promote their oxygen reduction activity to be comparable with that of Pt(111). The defective graphene substrate can provide anchoring sites for these nanoparticles by forming strong metal-substrate interaction. The interfacial interaction can contribute to additional stability and further tune the averaged d-band center of the deposited alloy nanoparticles, resulting in strong interference on the O adsorption. As the O adsorption on these composites is weakened, the oxygen reduction reaction kinetics over these composites will also be promoted. These composites are thus expected to exhibit both high stability and superior catalytic performance in oxygen reduction reaction. © 2013 American Chemical Society.
dc.description.sponsorshipThis work was supported by the Special Academic Partner GCR Program from King Abdullah University of Science and Technology. X.L. also thanks NSFC (21103015 and 11174045), the Chinese Scholarship Council (2009606533), the Fundamental Research Funds for the Central Universities (DUT11LK19, DUT12LK14), and the Key Laboratory of Coastal Zone Environmental Processes YICCAS (201203) for financial support. Y.H. also thanks Dalian University of Technology for the Seasky Professorship.
dc.publisherAmerican Chemical Society
dc.titleDefective graphene supported MPd12 (M = Fe, Co, Ni, Cu, Zn, Pd) nanoparticles as potential oxygen reduction electrocatalysts: A first-principles study
dc.typeArticle
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentChemical Science Program
dc.contributor.departmentNanostructured Functional Materials (NFM) laboratory
dc.identifier.journalJournal of Physical Chemistry C
dc.contributor.institutionSchool of Chemistry, Dalian University of Technology, Dalian, 116024, China
kaust.personLiu, Xin
kaust.personHan, Yu


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