NDLI: Atomic Structure of Heterophase Junction from Theoretical Prediction

Content Provider	Springer Nature Link
Author	Zhu, Sheng Cai Guan, Shu Hui Zhao, Wei Na Liu, Zhi Pan
Copyright Year	2015
Abstract	The heterophase junction is of great importance in photocatalysis and many other applications. The mechanical, optical and electrical properties of metrical are sensitive to the atomic structure of the heterophase junction. To date, the determination of these structures at the atomic level has been of great challenge for both experiment and theory. In this focused review, we introduce the recently developed theoretical methods based on stochastic surface walking method, which in combination with finite strain theory and first principles calculations can be utilized for identifying the homogeneous phase transition pathway and characterizing the atomic structure at the phase junction. The orientation relation and the atomic habit plane obtained from theory provide the key information for constructing the coherent phase junction. We then discuss the application of the method in two example systems in the context of latest experimental findings, namely TiO$_{2}$-B/anatase and anatase/rutile heterophase junction that are of wide application in photocatalysis. Using these examples, the merits and deficiencies of the current theoretical tools are illustrated. New theoretical approaches are called for towards the simulation of the solid-to-solid phase transition in real time and the characterization of heterostructure junction in general.
Starting Page	644
Ending Page	654
Page Count	11
File Format	PDF
ISSN	10225528
Journal	Topics in Catalysis
Volume Number	58
Issue Number	10-11
e-ISSN	15729028
Language	English
Publisher	Springer US
Publisher Date	2015-05-27
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Heterophase junction Stochastic surface walking method Photocatalysis TiO$_{2}$-B Anatase Rutile Catalysis Physical Chemistry Pharmacy Industrial Chemistry/Chemical Engineering Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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