Ti-decorated C120 nanotorus: A new molecular structure for hydrogen storage.

In this work, C 120 -nanotorus, were decorated with Ti atoms, and structural, thermodynamic and chemical properties were theoretical investigated using the Density Functional Theory (DFT) calculations under Accelrys, Materials Studio Dmol3 library. Nowadays, the hydrogen is considered as an energy vector, besides it is not a pollutant and it is very abundant. There exists a wide consensus among scientists and specialists about theoretical and applied hydrogen science and technology that some of the biggest problems is the hydrogen safe storage and shipper catalytic materials in the hydrogen application as an electric source. According to this we had been studying some nanostructures that could be good and safe hydrogen storage materials. For this reason, we propose C 120 +nTi nanotorus as a good hydrogen absorber material since we found it presents highly hydrogen storage capacity, around of 5.6 wt%, it has a good thermal resistance, <100 °C, and expected proper catalytic properties for hydrogen storage purpose. In addition, the presented simulated material, as a new nanostructure, presents high structural and chemical stability implying with a good hydrogen gravimetric capacity weight %, which makes it an excellent option for our purpose. [ABSTRACT FROM AUTHOR]