C. Romina Luna, Valeria Verdinelli, E. D. German, Hernán Seitz, María A. Volpe, Carolina Pistonesi, P. Jasen,
A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with pristine and Rh-decorated zigzag (8,0) single-walled carbon nanotubes (SWCNTs) was performed. The most stable decoration site for Rh atoms as well as atomic and molecular hydrogen adsorption inside and outside the SWCNT was studied. Hydrogen adsorption energy in Rh-decorated SWCNTs was improved compared to that of pristine nanotubes. In addition, Rh-decorated SWCNT systems present a magnetic moment. Density ...
Tópico(s): Graphene research and applications
2015 - American Chemical Society | The Journal of Physical Chemistry C