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

• 作者: Balqees Suliman Alshareef
• 来源期刊: 物理化学期刊(英文)
• 学科: 化学
• 关键词: Graphene Sheet Doping Metal OSMIUM TUNGSTEN Density Functional Theory Adsorption The Highest Occupied Molecular Orbital The Lowest Unoccupied Molecular Orbital
• 年，卷（期）: 2020,（4）
• 页码范围: 197-204
• 页数: 8页
• 分类号: O64

摘要

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 </span><span style="font-family:Verdana;">was also of great interest. In this work</span><span style="font-family:Verdana;">,</span><span style="font-family:Verdana;"> using the DFT/B3LYP/6-31G/LanL2DZ</span><span style="font-family:Verdana;"> 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) resulted into adsorbed systems, H2@C4-GS and H2@C16-GS. C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed</span><span style="font-family:Verdana;">: </span><span style="font-family:Verdana;">H</span>_{<span style="font-family:Verdana;vertical-align:sub;">2</span>}<span style="font-family:Verdana;">@Os-GS and H2@W-GS. The binding energy of H</span>_{<span style="font-family:Verdana;vertical-align:sub;">2</span>}<span style="font-family:Verdana;">@Os-GS was found to be greater than that of H2@W-GS.