caa a22 4500 606174273 CHVBK 20210128100737.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s11244-015-0410-0 doi (NATIONALLICENCE)springer-10.1007/s11244-015-0410-0 Atomic Structure of Heterophase Junction from Theoretical Prediction [Elektronische Daten] [Sheng-Cai Zhu, Shu-Hui Guan, Wei-Na Zhao, Zhi-Pan Liu] 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 TiO2-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. Springer Science+Business Media New York, 2015 Heterophase junction nationallicence Stochastic surface walking method nationallicence Photocatalysis nationallicence TiO2-B nationallicence Anatase nationallicence Rutile nationallicence Zhu Sheng-Cai Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut Guan Shu-Hui Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut Zhao Wei-Na Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut Liu Zhi-Pan Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut Topics in Catalysis Springer US; http://www.springer-ny.com 58/10-11(2015-08-01), 644-654 1022-5528 58:10-11<644 2015 58 11244 https://doi.org/10.1007/s11244-015-0410-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s11244-015-0410-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhu Sheng-Cai Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Guan Shu-Hui Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Zhao Wei-Na Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Liu Zhi-Pan Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 773 0- Topics in Catalysis Springer US; http://www.springer-ny.com 58/10-11(2015-08-01), 644-654 1022-5528 58:10-11<644 2015 58 11244