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- W2353368617 abstract "Base on the periodic density functional theory calculations,the structures,formation energies,band structures and density of states are investigated for the iron doped on TiO2(001)and nitrogen adsorbed and doped on Fe/TiO2(001)surface.For comparison,the electronic structures of O vacancy on the surface are calculated also.The formation energy calculations suggest that the Fe atom prefers to dope in the surface vacancy while N prefers to be adsorbed on the Fe atom and then forms the N-Fe bond.The analysis of the electronic structure shows that,due to the formation of the N-Fe bond,the semi-conducting property of TiO2(001)is upgraded to metal,which can improve the photocatalytic oxidation obviously." @default.
- W2353368617 created "2016-06-24" @default.
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- W2353368617 date "2014-01-01" @default.
- W2353368617 modified "2023-09-27" @default.
- W2353368617 title "Incorporation of the co-doped N and Fe at the Anatase TiO_2(001)Surfaces:A DFT study" @default.
- W2353368617 hasPublicationYear "2014" @default.
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