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The reactive sites in faceted anatase nanoparticles
Author(s) -
Wang Hong,
Lewis James P.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147134
Subject(s) - anatase , conduction band , nanoparticle , materials science , band gap , atomic orbital , chemical physics , nanotechnology , surface (topology) , optoelectronics , chemistry , geometry , photocatalysis , physics , catalysis , electron , biochemistry , quantum mechanics , mathematics
Considering both (001) and (101) surfaces, we construct two models of anatase nanoparticles with size ranging between 182 and 774 atoms. We choose nanoparticles where the majority surface (101) decreases in surface percentage as the size of the nanoparticle increases; the minority surface (001) decreases correspondingly. Upon optimization, significant structural changes occur in the edged Ti atoms which are junctures between the (001) and (101) facets; original four‐coordinated Ti atoms become three coordinated upon optimization. Analyzing the electronic properties, we observe frontier orbitals occurring as small peaks in the band gap region approximately 1 eV lower than the conduction band. We find that these mid‐gap peak states are highly localized at the edged Ti atoms. Therefore, we propose that these edged Ti atoms are a key to understanding the reactivity properties exhibited in anatase nanoparticles.