Recently, Yang Shenyuan, a Ph.D. student from the Institute of Physics, Chinese Academy of Sciences / Beijing National Laboratory for Condensed Matter Physics, and his supervisor Wang Enge, and Zhang Zhenyu from Oak Ridge National Laboratory in the United States, discovered a possible new hydrogen storage material: C60 + Ca. The relevant results were published in Phys. Rev. Lett. 100, 206806 (2008), and were immediately reprinted by Virtual Journal of Nanoscale Science & Technology.

In the past decade, carbon-based nanomaterials are a potential hydrogen storage material that has received much attention. However, the physical adsorption of hydrogen molecules on the surface of the carbon material is too weak to meet the practical application requirements of normal temperature and pressure. In order to improve the adsorption energy of hydrogen molecules on the surface of carbon materials, various methods have been proposed to modify carbon materials. For example, the surface is covered with 3d transition metals or alkali metals, instead of doping light elements, charging, etc. But each method has drawbacks or shortcomings.

Yang Shenyuan, a PhD student in the Institute of Physics, and Wang Enge, an instructor, and Zhang Zhenyu of the Oak Ridge National Laboratory in the United States and others used first-principles calculations to study the hydrogen storage properties of fullerenes covered with light alkaline earth metals. They first found that calcium and strontium adsorbed strongly on C60 and could evenly cover the surface of C60 to form M32C60. The interaction mechanism between them is related to the unoccupied d orbital of the metal. Beryllium and magnesium do not have available d orbitals, so the interaction with C60 is weak. Secondly, the charge transfer between calcium, strontium and C60 generates a strong electric field near the surface, which can polarize the hydrogen molecules, so that the adsorption energy of the hydrogen molecules reaches 0.4 and 0.2 eV / H2 respectively, which is very suitable for practical applications. Third, at least 92 hydrogen molecules can be adsorbed on Ca32C60. Due to the light weight of calcium, the final mass percentage of hydrogen storage reaches 8.04 wt%. Based on the above three factors, they believe that calcium is superior to all previously studied metals covering the surface of C60.

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