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Title: Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO2 Nanocrystals and Its Implication on Photocatalytic Activity

Abstract

The atomistic structure and morphology (shape and size) of nanomaterials have strong influences on their physical and chemical properties. However, many characterization techniques focus exclusively on one length-scale regime or another when developing quantitative morphology/structural models. In this article, we demonstrate that powder X-ray diffraction and neutron pair distribution function (PDF) can be used to obtain accurate average morphology and atomistic structure of {001} and {101} faceted anatase TiO2 nanocrystals based on differential evolution refinements using Debye scattering equation calculations. It is also demonstrated that the morphology polydispersity of TiO2 nanocrystals can be effectively obtained from the diffraction data via a numerical refinement routine. The morphology refinement results are in good agreement with those from transmission electron microscopy and the modeling of small angle neutron scattering data. This method is successfully used to quantify the facet-specified photocatalytic hydrogen evolution activity of anatase TiO2 nanocrystals with different {001} to {101} ratios. It is found that the sample with an intermediate amount of both {001} and {101} facets shows the best photocatalytic hydrogen evolution reaction (HER) activity. As a result, it is expected that the simultaneous structure and morphology refinement technique can be generally used to study the relationship between morphology andmore » functionality of nanomaterials.« less

Authors:
ORCiD logo [1];  [1];  [1];  [2];  [1]; ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Kentucky, Lexington, KY (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1376372
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 13; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Liu, Jue, Olds, Daniel, Peng, Rui, Yu, Lei, Foo, Guo Shiou, Qian, Shuo, Keum, Jong, Guiton, Beth S., Wu, Zili, and Page, Katharine. Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO2 Nanocrystals and Its Implication on Photocatalytic Activity. United States: N. p., 2017. Web. https://doi.org/10.1021/acs.chemmater.7b01172.
Liu, Jue, Olds, Daniel, Peng, Rui, Yu, Lei, Foo, Guo Shiou, Qian, Shuo, Keum, Jong, Guiton, Beth S., Wu, Zili, & Page, Katharine. Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO2 Nanocrystals and Its Implication on Photocatalytic Activity. United States. https://doi.org/10.1021/acs.chemmater.7b01172
Liu, Jue, Olds, Daniel, Peng, Rui, Yu, Lei, Foo, Guo Shiou, Qian, Shuo, Keum, Jong, Guiton, Beth S., Wu, Zili, and Page, Katharine. Wed . "Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO2 Nanocrystals and Its Implication on Photocatalytic Activity". United States. https://doi.org/10.1021/acs.chemmater.7b01172. https://www.osti.gov/servlets/purl/1376372.
@article{osti_1376372,
title = {Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO2 Nanocrystals and Its Implication on Photocatalytic Activity},
author = {Liu, Jue and Olds, Daniel and Peng, Rui and Yu, Lei and Foo, Guo Shiou and Qian, Shuo and Keum, Jong and Guiton, Beth S. and Wu, Zili and Page, Katharine},
abstractNote = {The atomistic structure and morphology (shape and size) of nanomaterials have strong influences on their physical and chemical properties. However, many characterization techniques focus exclusively on one length-scale regime or another when developing quantitative morphology/structural models. In this article, we demonstrate that powder X-ray diffraction and neutron pair distribution function (PDF) can be used to obtain accurate average morphology and atomistic structure of {001} and {101} faceted anatase TiO2 nanocrystals based on differential evolution refinements using Debye scattering equation calculations. It is also demonstrated that the morphology polydispersity of TiO2 nanocrystals can be effectively obtained from the diffraction data via a numerical refinement routine. The morphology refinement results are in good agreement with those from transmission electron microscopy and the modeling of small angle neutron scattering data. This method is successfully used to quantify the facet-specified photocatalytic hydrogen evolution activity of anatase TiO2 nanocrystals with different {001} to {101} ratios. It is found that the sample with an intermediate amount of both {001} and {101} facets shows the best photocatalytic hydrogen evolution reaction (HER) activity. As a result, it is expected that the simultaneous structure and morphology refinement technique can be generally used to study the relationship between morphology and functionality of nanomaterials.},
doi = {10.1021/acs.chemmater.7b01172},
journal = {Chemistry of Materials},
number = 13,
volume = 29,
place = {United States},
year = {2017},
month = {6}
}

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