Two-dimensional metallic pentadiamond as anode material for Li-/Na-/K-ion batteries with high performance. (June 2021)

• Record Type: Journal Article
• Authors: Younis, U.; Muhammad, I.; Qayyum, F.; Wu, W.; Sun, Q.
• Is Part Of: Materials today energy. Volume 20(2021)
• Publication Date: 2021-06
• Subjects: Novel 2D porous materials -- Li-ion battery -- Na-ion battery -- K-ion battery -- Density functional theory; Energy development -- Periodicals; Energy industries -- Periodicals; Power resources -- Periodicals; Energy policy -- Periodicals; Energy development; Energy industries; Energy policy; Power resources; Electronic journals; Periodicals; 621.042
• DOI: 10.1016/j.mtener.2021.100664
• Languages: English
• ISSNs: 2468-6069

Abstract

Abstract: Metallic materials composed of light and rich abundant element such as carbon is of current interest in battery technology. In this study, as per the features of 3D pentadiamond reported recently, we propose a two-dimensional (2D) pentadiamond monolayer C558 composed of pentagons and octagons. Based on first-principles calculations, we show that the metallic C558 is dynamically and thermally stable. Furthermore, different from the semiconducting 3D-pentadiamond, the 2D-pentadiamond monolayer C558 shows intrinsic metallicity with several adsorption sites for Li, Na, and K ions, which enable it to exhibit superhigh theoretical capacity of 2727.51, 2231.49, and 743.86 mAh/g, low voltage of 0.33, 0.33, and 0.80 V, and low energy barriers 0.42, 0.25, and 0.10 eV, respectively. The intrinsic metallicity together with ultrahigh specific capacity and low migration barrier suggests that the novel C558 monolayer is promising for Li-, Na-, and K-ion batteries with high performance. Graphical abstract: Image 1 Highlights: The metallic 2D-C558 can work as an anode material for Li-, Na-, and K-ion batteries which exhibits following features: Ultrahigh theoretical capacity of 2727.51/2231.49/743.86 mAh/g. Low voltage of 0.33/0.33/0.80 V. Low migration energy barrier 0.42/0.25/0.10 eV.