Theoretical Computation for In-Depth Insights into Structure, Properties, and Energy-Storage/Conversion Application of Graphdiyne

Graphdiyne (GDY), a new carbon allotrope, is composed of two types of hybridized (sp and sp2) carbon atoms to form a 2D planar network structure. After being synthesized in 2010, pristine GDY has attracted the attention of researchers, because of its large π-conjugated structure and excellent electronic properties. In recent years, there have been many reviews on GDY, but most reviews only briefly describe its synthesis and applications. Due to experimental limitations, it is difficult to gain insight into the electronic structure of GDY concerning its properties and applications. At the same time, there is also a lack of a thorough understanding of the application mechanism of GDY and GDY-based materials. By utilizing theoretical computation, not only the above problems can be solved but also experimental results can be predicted. Thus, in this paper, we review some of the physical properties of GDY-based materials from the perspective of theoretical calculations. Then, their theoretical prediction in the fields of energy storage and conversion is introduced, which points out the research direction and provides a theoretical basis for the experiments. It is hoped that this Review will play a positive part in developing GDY and its related calculations.