5 research outputs found
Surface Structure and Adsorption Characteristics of COOH-Functionalized Multi-Wall Carbon Nanotubes
No full textGCMC simulation of hydrogen adsorption in densely packed arrays of Li-doped and hydrogenated carbon nanotubes
No full textIntensified electrochemical hydrogen storage capacity of multi-walled carbon nanotubes supported with Ni nanoparticles
No full textA theoretical study of hydrogen adsorption on Ru-decorated (8,0) single-walled carbon nanotube
No full textadsorption 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) = −2.133 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) = −0.697 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. C–C bonds interact with Ru and are weakened after adsorption. Strong Ru–H bonds are formed during hydrogen adsorption process at expenses of C–Ru bonds. The mains interactions include the Ru 5pz and 4dz2 and C 2pz bands.Fil: Verdinelli, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Norwegian University of Life Sciences; NoruegaFil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Marchetti, Jorge Mario. Norwegian University of Life Sciences; Noruega. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Planta Piloto de Ingeniería Química (i); Argentina. Universidad Nacional del Sur. Departamento de Química; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentin
