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Materials composed of B, C, and P have been hotly pursued for batteries due to their light mass and rich abundance. However, all the reported 3D B-C-P compounds at present...

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Motivated by the advantages of inherent high electronic conductivity and ordered porosity of topological semimetal monoclinic C16 (m-C16), we explore its possible use as a lithium-ion battery anode material.

Development of anode materials is critical to the success of sodium ion batteries (SIBs). Because of the size difference between Li and Na, the commercial anode material graphite in Li-ion...

The development of renewable and clean energy technologies requires the design of efficient materials for a wide variety of electrochemical applications. Using density functional theory, we design two metallic borophene-based three-dimensional (3D) porous structures (termed 3D-β12-borophene and 3D-B7P2), which are found to be dynamically, thermally, and mechanically stable. The metallicity is dominated by the B p x -orbitals. The regularly distributed channels with low mass density and the intrinsic metallicity make 3D-β12-borophene (3D-B7P2) promising for anode materials with ultrahigh capacities of 1653 (1363), 1239 (993), and 619 (681) mA h g–1, low migration energy barriers of 0.55 (0.23), 0.25 (0.13), and 0.23(0.05) eV, small volume changes of 4.5 (6.3), 9.1 (6.9), and 7.4 (8.6)%, and appropriate average open-circuit voltages of 0.55 (0.52), 0.20 (0.31), and 0.27(0.24) V for Li-, Na-, and K-ions, respectively.

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Inspired by the recent experimental synthesis of boron-graphdiyne [Wang et al., Angew. Chem. Int. Ed. 57(15), 3968–3973 (2018)], we have carried out systematic density functional studies on the adsorption and diffusion of alkali metal ions (Li, Na, and K) on boron-graphdiyne monolayer and bilayers, where multiple adsorption sites with strong adsorption energies are identified for all the studied alkali metal ions. Bader charge analysis indicates that significant charge transfer occurs upon absorption, leading to ionic bonding with the substrate and exhibiting a high storage capacity of 1294, 1617, and 1617 mAh g−1 for Li, Na, and K, respectively. Moreover, the migration energy barriers are found in the range of 0.36–0.47 eV for Li, 0.28–0.39 eV for Na, and 0.12–0.32 eV for K. These findings suggest that boron-graphdiyne based materials are promising for ion battery applications.