Monolayer Mo 2 C as anodes for magnesium-ion batteries
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ORIGINAL PAPER
Monolayer Mo2C as anodes for magnesium-ion batteries Kaimin Fan 1
&
Jing Tang 2 & Qingqiang Sun 1
Received: 22 October 2019 / Accepted: 9 March 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The adsorption and diffusion behaviors of magnesium (Mg) on monolayer Mo2C have been investigated by the first principles method based on density functional theory (DFT). The structural stability and theoretical capacity of monolayer Mo2C as anodes for magnesium-ion batteries (MIBs) have also been investigated. The results show that Mg prefer to occupy the H and TC sites with the adsorption energies of − 1.439 and − 1.430, respectively, followed by B and TMo sites on Mo2C monolayer. The Mg prefers to diffuse along the H-TC-H path, furthermore, the other two possible paths (along H-B-H and H-TMo-H) also possess quite low energy barrier with the value of about 0.039 eV. The present results demonstrate that the adsorption energy per Mg atom and the volume expansion change mildly. The volume expansions change slightly from 0.7 to 7.08% with the variety of x, ranging from 0.167 to 2.0. The theoretical gravimetric capacity reaches to 469.791 mAhg−1 with relatively small deformation and expansion as x = 2.0. The results mentioned above suggest that Mo2C monolayer is one of the promising candidates for anode material of MIBs. Keywords Adsorption behavior . Diffusion behavior . Structural stability . Magnesium-ion batteries
Introduction The environmental pollution, development of the intelligent electronic market, and sustainable energy supply lead to the significant research works on electrode materials of rechargeable batteries [1–4]. For the last decades, Li-ion batteries (LIBs) have been successfully applied in the portable electronic devices and are regarded as one of the most successful electrochemical power sources. However, the application of LIBs faces many challenges in higher-volume applications, such as the high cost, safety issues, energy density, and limitation of resource scarcity [5, 6]. MIBs are regarded as one of the most appealing alternatives to LIBs due to high natural abundance [7], high theoretical volumetric capacity, environmental friendliness, and well ion conductivity [8]. However, the performance of MIBs still faces many challenges for * Kaimin Fan [email protected] * Qingqiang Sun [email protected] 1
School of Science, Jiangsu Ocean University, Lianyungang 222005, Jiangsu, China
2
School of Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, Jiangsu, China
practice due to the short development history, e.g., the design of electrode materials is one of the crucial challenges [9, 10]. The performance of MIBs critically depends on the excellent cathode and anode materials. There are many experimental and theoretical efforts on MIBs focusing on the development of cathode materials [11–15]. The reports from Zhang et al. [11] have shown that, as the cathode of the MIBs, the δMnO2@CMS (a composite of manganese dioxide and carbon molecular sieves) w
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