Structural evolution of titanium dioxide during reduction in high-pressure hydrogen

Nature Materials
Sencer SelcukAnnabella Selloni

Abstract

The excellent photocatalytic properties of titanium oxide (TiO2) under ultraviolet light have long motivated the search for doping strategies capable of extending its photoactivity to the visible part of the spectrum. One approach is high-pressure and high-temperature hydrogenation, which results in reduced 'black TiO2' nanoparticles with a crystalline core and a disordered shell that absorbs visible light. Here we elucidate the formation mechanism and structural features of black TiO2 using first-principles-validated reactive force field molecular dynamics simulations of anatase TiO2 surfaces and nanoparticles at high temperature and under high hydrogen pressures. Simulations reveal that surface oxygen vacancies created upon reaction of H2 with surface oxygen atoms diffuse towards the bulk material but encounter a high barrier for subsurface migration on {001} facets of the nanoparticles, which initiates surface disordering. Besides confirming that the hydrogenated amorphous shell has a key role in the photoactivity of black TiO2, our results provide insight into the properties of the disordered surface layers that are observed on regular anatase nanocrystals under photocatalytic water-splitting conditions.

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Citations

Jan 12, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Athanasios Chatzitakis, Sabrina Sartori
Sep 27, 2018·Nature Materials·Vassiliki-Alexandra Glezakou, Roger Rousseau
Jun 10, 2019·The Journal of Chemical Physics·Antoni Macià EscatllarStefan T Bromley
Apr 24, 2019·Nature Materials·Byoung-Hoon LeeTaeghwan Hyeon
Oct 27, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Qimeng YangZhigang Zou
Mar 12, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Qi XiaoChun-Jiang Jia
Apr 29, 2021·Advanced Materials·Jianxin KangLin Guo
Jan 5, 2019·ACS Applied Materials & Interfaces·Harri Ali-LöyttyMika Valden
Oct 28, 2020·The Journal of Physical Chemistry Letters·Li Yan, Chuanyong Jing

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