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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, furt
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