DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten

Abstract

Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals was also of great interest. In this work, using the DFT/B3LYP/6-31G/LanL2DZ level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16

DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier

“…rage capacity consistent with recent investigation of the hydrogen adsorption on graphene and graphene sheet doped with osmium and tungsten[52]. The best adsorption energy is found to be for SiCNCs with disclination angle 300˚ because of the increased curvature effect and the physical-chemical properties of SiC such as excellent thermal conductivity, chemical inertness, high electron mobility, and biocompatibility, promises well for applications in microelectronics and optoelectronics, as well as nanocomposites[1] [4].…”

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

“…This approach substantially modifies the reactivity of pristine graphene [ 95 , 96 , 97 , 98 , 99 , 100 ]. At the DFT level, different types of doping have been investigated to modify the reactivity of graphene [ 61 , 62 , 79 , 101 , 102 , 103 , 104 , 105 , 106 , 107 , 108 , 109 , 110 , 111 , 112 , 113 , 114 , 115 , 116 , 117 , 118 , 119 , 120 , 121 , 122 , 123 , 124 , 125 ]. The commonly used route is to replace a carbon atom in the graphene structure with a dopant atom.…”

“…The commonly used route is to replace a carbon atom in the graphene structure with a dopant atom. To date, many studies have explored the development of single-atom–doped graphene for hydrogen storage [ 61 , 62 , 79 , 101 , 102 , 104 , 105 , 106 , 107 , 108 , 109 , 110 , 111 , 112 , 114 , 115 , 116 , 118 , 121 , 122 , 124 , 125 ]. Figure 4 shows the different single atoms used to dope graphene.…”