9 research outputs found
The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study
Transition metal-doped graphene nanoflakes for CO and CO2 storage and sensing applications: a DFT study
Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials
First Principles Investigation of NH3 and NO2 Adsorption on Transition Metal-Doped Single-Walled Carbon Nanotubes
A theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
adsorption on Ru-decorated (8,0) zigzag single-walled carbon nanotube (SWCNT) was studied using density functional theory (DFT). Several decoration sites on the CNT surface were investigated before atomic or molecular hydrogen adsorption. The most stable location for a single Ru atom is above the hollow site, with an adsorption energy of Eads(Ru) = â2.133 eV. Ru decoration increases hydrogen adsorption energy nearly 46% compared to pristine CNT. When a hydrogen molecule is considered on Ru/SWCNT its adsorption is dissociative with an Eads(H2) = â0.697 eV. The Ru-decorated SWCNT systems exhibit magnetic properties. Density of states (DOS) and overlap population density of states (OPDOS) were computed in order to study the evolution of the chemical bonding. CâC bonds interact with Ru and are weakened after adsorption. Strong RuâH bonds are formed during hydrogen adsorption process at expenses of CâRu bonds. The mains interactions include the Ru 5pz and 4dz2 and C 2pz bands.Fil: Verdinelli, Valeria. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico BahĂa Blanca. Instituto de FĂsica del Sur; Argentina. Norwegian University of Life Sciences; NoruegaFil: German, Estefania. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico BahĂa Blanca. Instituto de FĂsica del Sur; Argentina. Universidad Nacional del Sur. Departamento de FĂsica; ArgentinaFil: Luna, Carla Romina. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico BahĂa Blanca. Instituto de FĂsica del Sur; Argentina. Universidad Nacional del Sur. Departamento de FĂsica; ArgentinaFil: Marchetti, Jorge Mario. Norwegian University of Life Sciences; Noruega. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico BahĂa Blanca. Instituto de FĂsica del Sur; Argentina. Universidad Nacional del Sur. Departamento de FĂsica; ArgentinaFil: Volpe, MarĂa Alicia. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico BahĂa Blanca. Planta Piloto de IngenierĂa QuĂmica (i); Argentina. Universidad Nacional del Sur. Departamento de QuĂmica; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico BahĂa Blanca. Instituto de FĂsica del Sur; Argentina. Universidad Nacional del Sur. Departamento de FĂsica; Argentin