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dc.contributor.author송태섭-
dc.date.accessioned2021-10-26T07:26:16Z-
dc.date.available2021-10-26T07:26:16Z-
dc.date.issued2020-04-
dc.identifier.citationJOURNAL OF PHYSICAL CHEMISTRY C, v. 124, no. 19, page. 10376-10384en_US
dc.identifier.issn1932-7447-
dc.identifier.issn1932-7455-
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jpcc.0c02091-
dc.identifier.urihttps://repository.hanyang.ac.kr/handle/20.500.11754/165768-
dc.description.abstractBrookite, 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.en_US
dc.description.sponsorshipThe EPR was analyzed at Korea Basic Science Institute (KBSI). XANES and EXAFS were obtained from the Advanced Analysis Center at the Korea Institute of Science and Technology (KIST-AAC). S.-H.C. acknowledges the financial support provided by the Korea Institute of Science and Technology Institutional projects (grant no. 2E29250). This work was supported by "Human Resources Program in Energy Technology" of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), granted financial resource from the Ministry of Trade, Industry & Energy, Republic of Korea (no. 20194010201890). H.C. acknowledges the financial support of the Federal Ministry of Education and Research (BMBF) under the "Make Our Planet Great Again.German Research Initiative" (MOPGA-GRI; 57429784) implemented by the German Academic Exchange Service: Deutscher Akademischer Austauschdienst (DAAD).en_US
dc.language.isoenen_US
dc.publisherAMER CHEMICAL SOCen_US
dc.subjectGENERALIZED GRADIENT APPROXIMATIONen_US
dc.subjectSELF-DOPED TIO2en_US
dc.subjectCOMPUTATIONAL PREDICTIONSen_US
dc.subjectRUTILEen_US
dc.subjectTRANSFORMATIONen_US
dc.subjectABSORPTIONen_US
dc.subjectREDUCTIONen_US
dc.subjectHYDROGENen_US
dc.subjectENERGYen_US
dc.subjectOXIDEen_US
dc.titleMapping Point Defects of Brookite TiO2 for Photocatalytic Activity Beyond Anatase and P25en_US
dc.typeArticleen_US
dc.relation.no19-
dc.relation.volume124-
dc.identifier.doi10.1021/acs.jpcc.0c02091-
dc.relation.page10376-10384-
dc.relation.journalJOURNAL OF PHYSICAL CHEMISTRY C-
dc.contributor.googleauthorKhan, Sovann-
dc.contributor.googleauthorJe, Minyeong-
dc.contributor.googleauthorKim, Donghun-
dc.contributor.googleauthorLee, Seungwoo-
dc.contributor.googleauthorCho, So-Hye-
dc.contributor.googleauthorSong, Taeseup-
dc.contributor.googleauthorChoi, Heechae-
dc.relation.code2020051701-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF ENGINEERING[S]-
dc.sector.departmentDEPARTMENT OF ENERGY ENGINEERING-
dc.identifier.pidtssong-
dc.identifier.researcherIDAAU-9753-2020-
Appears in Collections:
COLLEGE OF ENGINEERING[S](공과대학) > ENERGY ENGINEERING(에너지공학과) > Articles
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