Transitional Structures with Continuous Variations in Atomic Positions from Anatase to Rutile Improve Photocatalytic Activity

Song, Miao; Prange, Micah P.; Ren, Peng; Lu, Zexi; Lee, Jaewon; Zheng, Jian; Engelhard, Mark; De Yoreo, James J.; Sushko, Peter V.; Li, Dongsheng

doi:10.1002/admi.202202306

Title: Transitional Structures with Continuous Variations in Atomic Positions from Anatase to Rutile Improve Photocatalytic Activity

Journal Article · 11 May 2023 · Advanced Materials Interfaces

DOI: https://doi.org/10.1002/admi.202202306 · OSTI ID:1973286

Song, Miao ^[1];

^[1]; Ren, Peng ^[1]; Lu, Zexi ^[1]; Lee, Jaewon ^[1];

^[1];

^[2]; De Yoreo, James J. ^[3];

^[1];

^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); University of Washington, Seattle, WA (United States)

TiO₂ polymorphs have distinct properties that are widely employed in various applications. However, mechanisms of transformations between these polymorphs are not fully understood, especially at atomic scale, inhibiting advancing the design and application of the transitional phases. Here, based on results from semi-in situ transmission electron microscopy, density functional theory, and X-ray photoemission experiments, a physical picture of transitional structures is discovered, in which continuous variations in atomic positions form along a previously unreported anatase-to-rutile phase transformation path of [010]_A–to–[$$\bar{1}\bar{1}1$$]_R and (004)_A–to– (011)_R. These gradient structures give rise to continuous band bending, which promotes electron-hole separation and inhibits their recombination across the bulk of the particles, leading to a large functionally active volume fraction and resulting in high photoactivity. These findings suggest that interphase matter based on extended gradient structures can be designed to advance new functions not achievable using abrupt interfaces.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Energy Research Scientific Computing Center (NERSC); USDOE Office of Science (SC), Biological and Environmental Research (BER); USDOE

Grant/Contract Number:: AC05-76RL01830; KC0203020:67037; 78705; AC02-05CH11231; BES-ERCAP0024562; BES-ERCAP0021864

OSTI ID:: 1973286

Alternate ID(s):: OSTI ID: 1983482; OSTI ID: 1995238

Report Number(s):: PNNL-SA-165318

Journal Information:: Advanced Materials Interfaces, Vol. 10, Issue 17; ISSN 2196-7350

Publisher:: Wiley-VCHCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
gradient structure
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Title: Transitional Structures with Continuous Variations in Atomic Positions from Anatase to Rutile Improve Photocatalytic Activity

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