期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 44, 页码 17456-17464出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp800074n
关键词
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资金
- EPSRC under the Sustainable Hydrogen Energy Consortium [GR/S26965/01, EP/E040071/1, GR/S52636/01, EP/E046193/1]
- Engineering and Physical Sciences Research Council [EP/E046193/1, GR/S52636/01] Funding Source: researchfish
- EPSRC [EP/E040071/1, EP/E046193/1] Funding Source: UKRI
Carbon materials have been at the forefront of hydrogen storage research. However, without improvements in the hydrogen binding strength, as provided by transition-metal dopants, they will not meet practical targets. We performed ab initio density functional theory simulations on titanium-atom dopants adsorbed on the native defects of an (8,0) nanotube. Adsorption on a vacancy strongly binds titanium, preventing nanoparticle coalescence (a major issue for atomic dopants). The defect-modulated Ti adsorbs five H-2 molecules with H-2 binding energies in the range from -0.2 to -0.7 eV/H-2, desirable for practical applications. Molecular dynamics simulations indicate that this complex is stable at room temperature, and simulation of a C112Ti16H160 unit cell finds that a structure with 7.1 wt % hydrogen storage is stable.
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