Dr. Jyh-Chiang Jiang, Professor, National Taiwan University of Science and Technology, Taiwan.

Speech Title: Remarkable Hydrogen storage properties of metal atoms decorated Boron and Boron-Nitrogen co-doped grapheme

Abstract: In the last two decades, the significant efforts have been made to develop alternative energy sources instead of fossil fuels because of increasing CO2 emissions and the environmental impacts. Besides; hydrogen has been concerned to be an ideal clean energy carrier among the other renewable energy sources because of its environmental friendliness. However, some challenges have to be addressed before hydrogen will become a conventional and commonly available energy carrier. Carbon-based materials such as graphene and carbon nanotubes have been suggested for hydrogen storage due to their large surface area, lightweight, and tunable properties. Recently, we have also proposed a new strategy that the combination of three different metals with diverse hydrogen adsorption energies decorated on boron-doped graphene sheet (BDG). Initially, we tried with a combination of pure transition metals three pure transition metals (Ni-Pd-Co), and then we designed combination of two transition metals and one alkali earth metal (Ni-Ti-Mg). Our results indicate that that the activation energies for H atom diffusion are much smaller, indicating that a fast H diffusion on this proposed surface can be achieved. These TM and AEM atoms decorated BDG surface can have the maximum hydrogen gravimetric capacity of 6.4% for double-sided adsorptions. To further achieve higher gravimetric density, in this study, we have considered Ti atoms decorated on the Boron and Nitrogen co-doped graphene surface (BNDG) because B–N pair is isoelectronic to the C–C pair. However, controlling the binding strength of metal atoms with that of the BNDG surface is an important issue in the application of hydrogen storage. The recent studies have shown that the binding strength between the metal atom and the substrate can be controlled by means of applying an external electric field. Thus, the effects of the external electric field on the designed medium towards its hydrogen storage capacity have studied. We have also explored the stability of the decoration of metal atoms on BNDG sheet at higher temperatures using molecular dynamics simulations.