IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Hydrogen Adsorption on TM-decorated (8,0) SWCNT : A DFT Study
Autor/es:
VALERIA VERDINELLI; ESTEFANÍA GERMÁN; CARLA ROMINA LUNA; MARIA ALICIA VOLPE; ALFREDO JUAN
Lugar:
Trieste
Reunión:
Workshop; Workshop on Materials Science for Energy Storage; 2015
Institución organizadora:
ICTP (International Center for Theoretical Physics)
Resumen:
In this work, hydrogen adsorption on (8,0) single walled carbon nanotubes decorated by transition metals (TMs) was studied. Spin polarized functional theory calculations with van der Waals corrections were performed using VASP code. Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. A systematic study on the electronic and bonding properties of the different systems by means of Density of states (DOS) and overlap population density of states (OPDOS) calculation was included. The most stable location for a single TM atom is above the hollow site. TM decoration increases hydrogen atom adsorption energy compare to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an Eads(H2) = -0.70 eV while H2 adsorption on Rh/SWCNT has an Eads(H2) = -0.99 eV. Furthermore, TM-decorated SWCNT systems exhibit magnetic properties. According to our results, TM decorated zig-zag nanotubes are great candidates for hydrogen storage applications.