Bi4TaO8Cl Nano-Photocatalyst: Influence of Local, Average, and Band Structure

Swetha S.M. Bhat; Diptikanta Swain; Mikhail Feygenson; Joerg C. Neuefeind; Abhishek K. Mishra; Janardhan L. Hodala; Chandrabhas Narayana; Ganapati V. Shanbhag; Nalini G. Sundaram

doi:10.1021/acs.inorgchem.6b01970

Bi₄TaO₈Cl Nano-Photocatalyst: Influence of Local, Average, and Band Structure

Swetha S.M. Bhat, Diptikanta Swain, Mikhail Feygenson, Joerg C. Neuefeind, Abhishek K. Mishra, Janardhan L. Hodala, Chandrabhas Narayana, Ganapati V. Shanbhag, Nalini G. Sundaram

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Abstract

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.

Original language	English
Pages (from-to)	5525-5536
Number of pages	12
Journal	Inorganic Chemistry
Volume	56
Issue number	10
DOIs	https://doi.org/10.1021/acs.inorgchem.6b01970
State	Published - May 15 2017

Funding

N.G.S. acknowledges funding from DST, India, to carry out this work. S.S.M.B. and N.G.S. thank CENSE, IISc, Bengaluru, India, for XPS measurements. Neutron-scattering experiments were conducted at the SNS, which is operated with the support from the Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy, under contract DEAC05-00OR22725. A.K.M. acknowledges a startup SEED grant from University of Petroleum and Energy Studies (UPES) to finalize this project.

Funders	Funder number
University of Petroleum and Energy Studies
U.S. Department of Energy	DEAC05-00OR22725
Basic Energy Sciences
Department of Science and Technology, Ministry of Science and Technology, India

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10.1021/acs.inorgchem.6b01970

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title = "Bi4TaO8Cl Nano-Photocatalyst: Influence of Local, Average, and Band Structure",

abstract = "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.",

author = "Bhat, {Swetha S.M.} and Diptikanta Swain and Mikhail Feygenson and Neuefeind, {Joerg C.} and Mishra, {Abhishek K.} and Hodala, {Janardhan L.} and Chandrabhas Narayana and Shanbhag, {Ganapati V.} and Sundaram, {Nalini G.}",

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AU - Feygenson, Mikhail

AU - Neuefeind, Joerg C.

AU - Mishra, Abhishek K.

AU - Hodala, Janardhan L.

AU - Narayana, Chandrabhas

AU - Shanbhag, Ganapati V.

AU - Sundaram, Nalini G.

PY - 2017/5/15

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N2 - 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.

AB - 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.

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Bi₄TaO₈Cl Nano-Photocatalyst: Influence of Local, Average, and Band Structure

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