科研之友
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摘要
From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp2Ti2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% (w), respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions.
