%0 Journal Article
%A Bhat, Swetha S. M.
%A Swain, Diptikanta
%A Feygenson, Mikhail
%A Neuefeind, Joerg C.
%A Mishra, Abhishek K.
%A Hodala, Janardhan L.
%A Narayana, Chandrabhas
%A Shanbhag, Ganapati V.
%A Sundaram, Nalini G.
%D 2017
%T Bi4TaO8Cl Nano-Photocatalyst:
Influence of Local, Average, and Band Structure
%U https://acs.figshare.com/articles/journal_contribution/Bi_sub_4_sub_TaO_sub_8_sub_Cl_Nano-Photocatalyst_Influence_of_Local_Average_and_Band_Structure/4898216
%R 10.1021/acs.inorgchem.6b01970.s001
%2 https://ndownloader.figshare.com/files/8232707
%K powder neutron Rietveld refinement
%K nano-Bi 4 TaO 8 Cl influence
%K neutron pair distribution function technique
%K Bi 4 TaO 8 Cl Nano-Photocatalyst
%K band structure
%K DFT
%K electron hole pair migration
%K bulk-Bi 4 TaO 8 Cl
%K photocatalyst Bi 4 TaO 8 Cl
%K nano-Bi 4 TaO 8 Cl
%X The average structure,
local structure, and band structure of nanoparticles of photocatalyst
Bi4TaO8Cl, an Aurivillius–Sillen layered
material, has been studied by powder neutron Rietveld refinement,
neutron pair distribution function technique, Raman scattering, and
density functional theory calculations. A significant local structural
deviation of nano-Bi4TaO8Cl was established
in contrast to the local structure of bulk-Bi4TaO8Cl. Local structure was further supported by Raman scattering measurements.
Through DFT calculations, we identify specific features in the electronic
band structure that correlate lower secondary structural distortions
in nano-Bi4TaO8Cl. Increased distortion of TaO6, decreased Ta–O–Ta bond angle, and increased
octahedral tilt in the local structure of nano-Bi4TaO8Cl influence the band structure and the electron hole pair
migration. Therefore, in addition to morphology and size, the local
structure of a nanomaterial contributes to the photocatalytic performance.
Trapping experiments confirm the role of superoxide radical in the
photocatalysis mechanism of this material. Such studies help in developing
new functional materials with better photocatalytic efficiency to
address energy and environmental issues.
%I ACS Publications