2008/11/30 by Z. M. Ao, Zhimin Ao, Q. Jiang +7 · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Adsorption #Advancements in Battery Materials #Atomic physics #Binding energy #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Doping #Energy storage #Graphene #Graphene research and applications #Hydrogen #Hydrogen Storage and Materials #Hydrogen fuel #Hydrogen storage #Materials science #Nanotechnology #Optoelectronics #Physical chemistry #Physics #Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.3103327
20 pages, 2 tables, and 5 figures
arxiv created 2009/01/17 · openalex publication_date 2009/04/01 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
A promising material for hydrogen storage at room temperature–Al doped graphene is proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt % is predicted at T=300 K and P=0.1 GPa with an adsorption energy Eb=−0.260 eV/H2. This is close to the target specified by U.S. Department of Energy with a storage capacity of 6 wt % and a binding energy of −0.2 to −0.4 eV/H2 at ambient temperature and modest pressure for commercial applications. It is believed that the doped Al alters the electronic structures of both C and H2. The bands of H2 overlapping with those of Al and C simultaneously are the underlying mechanism of hydrogen storage capacity enhancement.