Computational research method of nanostructured hydrogen storage materials

Abstract

Due to the crisis of non-renewable fossil energy such as oil and coal in the practice of development, so in the economic construction period to control the exploitation and utilization of energy on the basis of practical development problems to strengthen the development and research efforts of The West Nongyuan. Understand nanotubes by calculation system contained in the hydrogen adsorption and storage performance, high in surface curvature of doped B atoms in the carbon material system can promote the hydrogen adsorption, alkaline earth metal Ca after the ionization of the system of electric charge, because can produce polarization and hydrogen, so also can enhance the level of hydrogen adsorption. From the point of comprehensive research results, discussed the influence factors of hydrogen storage material performance, enhance the interaction between material and hydrogen, guarantee the hydrogen adsorption at between 0.2 and 0.4 eV, not only can absorption or release of hydrogen under mild conditions, can also according to the principle of the technology design nanostructures of hydrogen storage materials have a positive impact. Therefore, based on a systematic understanding of the current research status of hydrogen energy at home and abroad, this paper uses the metal-organic framework (MOF) to analyze and determine whether it can be used to improve hydrogen storage capacity. The results show that doping metal ions and nanoclusters can be used to improve the hydrogen storage performance of the system.