Hydrogen Storage in Porous Materials and Nanoalloys as Catalysts for Fuel Cell Application by Using Multiscale Simulation and Experimental Methods

摘要

Mesoporous materials for hydrogen adsorptive storage and nanoalloy- catalysts for the reaction in fuel cells have been studied by using a multiscale simulation method in our group [1]. The method consists of electronic, atomic-molecular and macroscopic scale calculations in terms of quantum mechanics, molecular mechanics and statistical mechanics. Then, simulating synthesis has been carried out to design new adsorbents, followed by experimental preparations and characterizations in our Lab. Here, we demonstrate several examples to explore the interactions between our multiscale simulation method and experimental works.