Search for: adsorption-site
The effects of multi-walled carbon nanotubes graphitization treated with different atmospheres and electrolyte temperatures on electrochemical hydrogen storage, Article Electrochimica Acta ; Volume 55, Issue 16 , June , 2010 , Pages 4700-4705 ; 00134686 (ISSN) ; Nozad Golikand, A ; Mortazavi, S. Z ; Irannejad, L ; Moshfegh, A. Z ; Sharif University of Technology
Using multi-walled carbon nanotubes (MWCNTs), the present study focuses on their electrochemical hydrogen storage capacities. The results showed that the hydrogen desorption process is composed of two steps with voltages around -0.75 and -0.15 V. Hydrogen adsorption at -0.15 V took place at temperatures above 30 °C, and the amount of energy required for adsorbing hydrogen was 1.68 eV. The hydrogen storage capacity increased with increasing electrolyte temperature from 30 to 60 °C in both steps. The hydrogen storage capacity of the MWCNTs treated at different atmospheres showed that the decrease in the graphitization of MWCNTs led to the increase in hydrogen adsorption. The results also...
Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory, Article Journal of Molecular Liquids ; Volume 260 , 15 June , 2018 , Pages 423-435 ; 01677322 (ISSN) ; Shamkhali, A. N ; Tafazzoli, M ; Parsafar, G ; Sharif University of Technology
Elsevier B.V 2018
In this study, adsorption of important pollutant cations on the surface of graphitic carbon nitride (g-C3N4) was investigated by density functional theory. The calculations indicated that N6 cavity surrounded by triazine units is the most probable adsorption site on this surface. The structural optimizations also predicted a planar surface for Cr3+, and Ni2+/g-C3N4 systems while the structure of the surface for other systems indicated a considerable distortion with strong dependency on the cation size. Also, g-C3N4 surface exhibited the high adsorption energies for Cr3+, As3+, and Sb3+ ions in the gas phase. However, formation energies of the metal-aquo complexes of these cations indicated...