Theoretical Research for Improved Hydrogen Storage Materials

摘要

Hydrogen is attractive as a fuel because its use creates neither air pollution nor greenhouse-gas emissions. The use of hydrogen requires an effective, safe, and stable storage medium. However, how to store hydrogen easily and cheaply is still a challenging problem. The current methods of storing hydrogen as compressed gas or in the liquid form do not meet the industrial requirements because the energy densities are much lower than that in gasoline. Moreover, there are issues of safety and cost involved in compressing hydrogen under high pressure or liquefying it at cryogenic temperatures. Although storage of hydrogen in solid-state materials offers an alternative, there are no current solid-state storage materials that meet the industry requirements. Doping of transition and alkali elements increases the hydrogen storage capacity of many materials. Inspired by these finds, we explore the hydrogen storage properties of transition metal doped boron nitride sheets, lithium doped Metal Organic Frameworks (MOFs) and Lithium doped calix[4]arenes. All the numerical calculations have been conducted by using the HITACHI SR11000 K2/51 supercomputing system at the Center for Computational Materials Science, IMR.