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

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

Journal Article · Thu May 11 04:00:00 EDT 2023 · Advanced Materials Interfaces

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

Song, Miao ^[1]; Prange, Micah P. ^[1]; Ren, Peng ^[1]; Lu, Zexi ^[1]; Lee, Jaewon ^[1]; Zheng, Jian ^[1]; Engelhard, Mark ^[2]; De Yoreo, James J. ^[3]; Sushko, Peter V. ^[1]; ^[1]

Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Richland WA 99352 USA
Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland WA 99352 USA
Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Richland WA 99352 USA, Department of Materials Science and Engineering University of Washington Seattle WA 98195 USA

Abstract

TiO ₂ 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–[] _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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Sponsoring Organization:: USDOE

OSTI ID:: 1973286

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

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

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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