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- W644030069 abstract "Applying density functional theory, we investigate hydrogen absorption/desorption performances of synthesized Zr–η2–(C2H2) and its ion. Comparing with light TM–CnHn systems, Zr–η2–(C2H2) and its ion have a great advantage to trap hydrogen molecules at mild conditions. With reasonably good storage capacity (9.35 wt%) and ideal average binding energy (0.25 eV/H2), Zr–η2–(C2H2) is proposed as suitable hydrogen storage medium. Ionization of Zr–η2–(C2H2) can effectively improve the H2 adsorption energy. All the six molecular H2 adsorbed on Zr–η2–(C2H2)+ are 100% released at 586.5 K under ambient pressure while the first adsorbed H2 is remained strongly bound to Zr–η2–(C2H2) even at 1619.3 K." @default.
- W644030069 created "2016-06-24" @default.
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- W644030069 date "2015-08-01" @default.
- W644030069 modified "2023-10-12" @default.
- W644030069 title "Computational investigation of hydrogen adsorption/desorption on Zr–η 2 –(C 2 H 2 ) and its ion" @default.
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- W644030069 doi "https://doi.org/10.1016/j.chemphys.2015.05.017" @default.
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