A Novel Sandwich-type Dinuclear Complex for High-capacity Hydrogen Storage

• Published in: Chinese journal of chemistry Vol. 30; no. 1; pp. 173 - 176
• Main Author: 朱海燕 陈元振 李赛 曹秀贞 柳永宁
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 2012; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• Subjects: adsorption; DFT calculations; dinuclear; high-capacity; Hydrogen; Sandwich complexes; Storage capacity; 双核; 夹心型; 存储容量; 密度泛函理论; 有机金属化合物; 氢吸附; 贮氢; 高容量

From density functional theory （DFT） calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cpffi2 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-...