Graphdiyne: A promising anode material for lithium ion batteries with high capacity and rate capability

Abstract

We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphdiyne monolayers. The porous structure of graphdiyne enables both in-plane and out-plane diffusion of Li ions with moderate barriers, 0.35–0.52 eV. A unique Li occupation pattern named as a triangular pattern is identified, with Li atoms occupying three symmetric sites in the triangular-like pores. Based on this occupation pattern, the Li storage capacity of single-layer graphdiyne can be as high as LiC3, which is twice the capacity of commonly used graphite (LiC6). With high Li mobility and high storage capacity, this experimentally available porous carbon material is expected to find applications in efficient lithium storage.

Graphdiyne: A two-dimensional thermoelectric material with high figure of merit

“…Due to its unique two-dimensional structure, GDY is predicted to be the most stable diacetylenic carbon allotropes with high thermal resistance, high electrical conductivity, extreme hardness, and it is synthetically approachable [7,8]. Many potential applications of GDY have been proposed, including gas separation [9], lithium storage [10], catalyst for dehydrogenation [11], and replacement for the existing silicon transistor [12].…”

Computational study of edge configuration and the diameter effects on the electrical transport of graphdiyne nanotubes

“…Graphdiyne possesses both sp and sp 2 -hybridized carbon atoms. The sp 2 -hybridized carbon atoms create hexagonal rings, and are linked by diacetylenic linkages which consist of sp-hybridized carbon atoms [17][18][19][20]. Graphdiyne is predicted to be the most stable among the various diacetylenic non-natural carbon allotropes which have been studied so far [21,22].…”

Computational chemistry for graphene-based energy applications: progress and challenges

“…Boron doped graphene has also been shown allow the stable adsorption of Na + ions, significantly reducing the adsorption energy. 270 Finally it should also be mentioned that other 2D carbon nanostructure, such as graphyne 269,275,276 and graphidyne 276,277 have been investigated theoretically as possible anode materials molecules, with the B-doped graphyne significantly outperforming pristine graphyne. 269 …”