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- W2357767874 abstract "The density functional theory(DFT) and periodic slab model have been used to investigate CO adsorption on Pt(111) and Pt-M(111)(M=Ni,Mg) surfaces.The adsorption energies,equilibrium geometries of CO on four possible sites(top,fcc,hcp,and bridge) on Pt(111) surface and on ten possible sites [Pt-top,M-top,Pt(M)Pt-bridge,Pt(M)M-bridge,Pt(Pt)M-bridge,M(Pt)M-bridge,Pt1M2-hcp,Pt2M1-hcp,Pt1M2-fcc,Pt2M1-fcc] on Pt-M(111) surface have been predicted and compared.The relatively favorable adsorption sites have been found.Density of states analysis of the most stable sites has been discussed.The results reveal that the most stable sites for CO adsorption on Pt(111) and Pt-M(111) surfaces are Pt-top,respectively;the order of the adsorption energy on the most stable sites is Pt(111)Pt-Ni(111)Pt-Mg(111).The calculated results show that there are chemical bonds between CO and Pt(111),Pt-M(111)(M=Ni,Mg) surface,respectively." @default.
- W2357767874 created "2016-06-24" @default.
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- W2357767874 date "2011-01-01" @default.
- W2357767874 modified "2023-09-23" @default.
- W2357767874 title "A theoretical study of CO adsorption on Pt(111) and Pt-M(111) (M=Ni,Mg) surfaces" @default.
- W2357767874 hasPublicationYear "2011" @default.
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