Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1560858 | Computational Materials Science | 2014 | 5 Pages |
Abstract
Due to its porous structure and light mass the recently synthesized triazine-based graphitic C3N4 (g-C3N4) sheet is a promising material for gas storage. First-principles calculations based on density functional theory were used to study the hydrogen storage capacity of Li doped g-C3N4 under ambient thermodynamic conditions. The most stable binding site of Li atom on it is the open-hollow site with a binding energy of 3.26Â eV. Based on the force field parameters derived from quantum chemistry calculations, we have further performed grand canonical Monte Carlo (GCMC) simulations to investigate H2 adsorption isotherms on g-C3N4 sheet. We find that the adsorption energy of H2 is 3.48Â kcal/mol, and the excess uptake of hydrogen is about 4.50Â wt% at 298Â K and 100Â bar, showing potential as a hydrogen storage material.
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Authors
Guizhi Zhu, Kun Lü, Qiang Sun, Yoshiyuki Kawazoe, Puru Jena,