Universität zu Köln

Khan, Sovann ORCID: 0000-0003-0549-1841, Je, Minyeong, Kim, Donghun, Lee, Seungwoo, Cho, So-Hye ORCID: 0000-0001-9707-8629, Song, Taeseup and Choi, Heechae ORCID: 0000-0002-9390-6607 (2020). Mapping Point Defects of Brookite TiO2 for Photocatalytic Activity Beyond Anatase and P25. J. Phys. Chem. C, 124 (19). S. 10376 - 10385. WASHINGTON: AMER CHEMICAL SOC. ISSN 1932-7455

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Abstract

Brookite, the least studied crystalline phase of TiO2 recently has been found to have excellent photocatalytic activities, comparable to that of anatase TiO2. However, its activity is highly dependent on its defect levels. We systematically studied the equilibria of the native point defects of brookite, along with their effects on photocatalytic activities. From first-principles calculations and thermodynamics modeling, we predicted the formation of an interstitial defect (Ti-i(4+)) under weak reductive conditions while that of Ti-O(4+) under strong reductive conditions. Our calculations also suggest that Ti-i(4+) exclusively induces ideal shallow defect levels in brookite, but Ti-O(4+) results in deep level formations. In our experiments, we demonstrated that the moderately reduced brookite TiO2 sample has the best photocatalytic activity. This combined theoretical and experimental work explains the inconsistent photocatalytic activities of brookite and suggests the processing conditions that yield highly active brookite photocatalysts-one that is comparable to or exceeding that of anatase.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Khan, Sovann UNSPECIFIED orcid.org/0000-0003-0549-1841 UNSPECIFIED Je, Minyeong UNSPECIFIED UNSPECIFIED UNSPECIFIED Kim, Donghun UNSPECIFIED UNSPECIFIED UNSPECIFIED Lee, Seungwoo UNSPECIFIED UNSPECIFIED UNSPECIFIED Cho, So-Hye UNSPECIFIED orcid.org/0000-0001-9707-8629 UNSPECIFIED Song, Taeseup UNSPECIFIED UNSPECIFIED UNSPECIFIED Choi, Heechae UNSPECIFIED orcid.org/0000-0002-9390-6607 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-333772
DOI:	10.1021/acs.jpcc.0c02091
Journal or Publication Title:	J. Phys. Chem. C
Volume:	124
Number:	19
Page Range:	S. 10376 - 10385
Date:	2020
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1932-7455
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GENERALIZED GRADIENT APPROXIMATION; SELF-DOPED TIO2; COMPUTATIONAL PREDICTIONS; RUTILE; TRANSFORMATION; ABSORPTION; REDUCTION; HYDROGEN; ENERGY; OXIDE Multiple languages Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/33377