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摘要
Molecular hydrogen adsorption on MOF-210 was evaluated at the density functional theory level. The most stable H-2 adsorption occurs near the acetenyls in the organic linker, but its binding energy (0.113 eV) is not sufficient to satisfy the minimum value (0.24 eV) required for practical applications. Meanwhile, Li cation-decorated MOF-210 has the average hydrogen adsorption energies of 0.28 eV, and its saturated hydrogen storage capacity reaches 5.35 wt.%.
- 出版日期2014-2
- 单位河北工程大学
