Atomic Structure of Heterophase Junction from Theoretical Prediction

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.

Fabricating rutile nanopins on an anatase hollow sphere structure with enhanced photoactivity performance

“…Meanwhile, theoretical investigation were performed. We built the anatase/II/rutile tri-phase junction particle with orientation relationship (112) A //(100) 37,52,53 The detail of building the tri-phase particle can be found in Fig. S1 in ESI.…”

Glassy nature and glass-to-crystal transition in the binary metallic glass CuZr

“…In this paper, we utilized the SSW method [41][42][43] to explore PES and the SSW reaction sampling method [44] to identify the low-energy pathways (see Supplemental Material Part 1 [45] for more details about the SSW reaction sampling method [41][42][43][44][46][47][48][49][50][51][52][53]). Here, we briefly describe SSW as follows, and the detailed algorithm can be found in our previous papers [41][42][43].…”

Structure and water oxidation activity of 3d metal oxides

“…A key feature for SSW method is the small displacement of atoms when exploring the PES, which allows it to maintain the one‐to‐one correspondence between two connecting minimum structures. The detail of the algorithm can be found in our previous publications . Here, we briefly outline the central idea of SSW method and an illustration of the SSW method in 1‐D PES is shown in Figure (a).…”