Graphyne as an anode material for Mg-ion batteries: A computational study

Design of an aluminium ion battery with a graphyne host: lowest volume expansion, high stability and low diffusion barriers

“…With GYs as anode in metal-ion batteries, we can achieve a high storage capacity of 1117 mAh/g and with the application of ∼ 12% strain, an ultrahigh TSC value of 2233 mAh/g for Li. Similarly 558 mAh/g for Mg and 557 mAh/g for Na, with a low energy barrier of 0.24 eV for both Li and Mg, and 0.4 eV for Na-ion batteries can be achieved [27][28][29][30][31][32][33] In the present work, with the aid of DFT, CI-NEB and AIMD simulations, we establish that γ and α-GY with large pores as potential cathode materials for AIB. Though the structures will be elaborated later, it is pertinent to mention at this point that while structurally the γ-GY consists of large triangular and small hexagonal rings as shown in Fig 1, while α-GY is formed of large hexagonal rings alone as shown in Fig 2 . We reveal that AlCl 4 gets adsorbed above the sp hybridized C atom chain in stand-ing configuration on γ-GY, while on α-GY it adsorbs preferably at hexagonal ring site in a funnel (inverted) configuration.…”

“…Similarly, 558 mA h g À1 for Mg and 557 mA h g À1 for Na, with a low energy barrier of 0.24 eV for both Li and Mg, and 0.4 eV for Na-ion batteries can be achieved. [27][28][29][30][31][32][33] In the present work, with the aid of DFT, CI-NEB and AIMD simulations, we establish that gand a-GY with large pores are potential cathode materials for AIB. Though the structures will be elaborated later, it is pertinent to mention at this point that while structurally the g-GY consists of large triangular and small hexagonal rings as shown in Fig.…”

“…Similarly, 558 mA h g −1 for Mg and 557 mA h g −1 for Na, with a low energy barrier of 0.24 eV for both Li and Mg, and 0.4 eV for Na-ion batteries can be achieved. 27–33…”

Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study

“…DD materials include zero-dimensional nanoclusters (NCs), onedimensional nanotubes, and two-dimensional nanosheets [10][11][12][13][14][15][16][17][18][19][20]. Theoretical investigations have been undertaken on fullerene-like (AB) 12 (A = Mg, Al, B… and B = N, P, O…) NCs as more stable cages than other types of (AB) x structures such as nanosheets and nanotubes [21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40].…”

A Density Functional Theory Study on Rechargeable Mg‐ion Batteries: C20 Fullerene as a Promising Anode Material

“…They found that Mg 2+ adsorption on nanotubes was the most stable, but the voltage of the nanocone as the electrode of MIBs was highest [16] . In the literature, phosphorene, graphene, GaS, C 24 N 24 , AlN nanotube and nanosheet, Si 2 BN, Mo 2 C, B 40 , carbon nanotube, Mg−Sn alloy and Mo 2 B monolayer have been evaluated as anode materials for MIB [5,16–26] . The C 20 fullerene molecule having a dodecahedral cage‐structure is the smallest member of the fullerene family [27] .…”