A novel sandwich-type dinuclear complex for high-capacity hydrogen storage

Haiyan Zhu; Yuanzhen Chen; Sai Li; Xiuzhen Cao; Yongning Liu

doi:10.1002/cjoc.201180462

A novel sandwich-type dinuclear complex for high-capacity hydrogen storage

Haiyan Zhu
, Yuanzhen Chen
, Sai Li
, Xiuzhen Cao
, Yongning Liu

School of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp ₂Ti ₂ and Cp ₂Sc ₂ 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.

Original language	English
Pages (from-to)	173-176
Number of pages	4
Journal	Chinese Journal of Chemistry
Volume	30
Issue number	1
DOIs	https://doi.org/10.1002/cjoc.201180462
State	Published - Jan 2012

Keywords

DFT calculations
Sandwich complexes
adsorption
dinuclear
high-capacity
hydrogen

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title = "A novel sandwich-type dinuclear complex for high-capacity hydrogen storage",

abstract = "From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp 2Ti 2 and Cp 2Sc 2 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.",

keywords = "DFT calculations, Sandwich complexes, adsorption, dinuclear, high-capacity, hydrogen",

author = "Haiyan Zhu and Yuanzhen Chen and Sai Li and Xiuzhen Cao and Yongning Liu",

year = "2012",

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doi = "10.1002/cjoc.201180462",

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T1 - A novel sandwich-type dinuclear complex for high-capacity hydrogen storage

AU - Zhu, Haiyan

AU - Chen, Yuanzhen

AU - Li, Sai

AU - Cao, Xiuzhen

AU - Liu, Yongning

PY - 2012/1

Y1 - 2012/1

N2 - From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp 2Ti 2 and Cp 2Sc 2 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.

AB - From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp 2Ti 2 and Cp 2Sc 2 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.

KW - DFT calculations

KW - Sandwich complexes

KW - adsorption

KW - dinuclear

KW - high-capacity

KW - hydrogen

UR - https://www.scopus.com/pages/publications/84862936632

U2 - 10.1002/cjoc.201180462

DO - 10.1002/cjoc.201180462

M3 - 文章

AN - SCOPUS:84862936632

SN - 1001-604X

VL - 30

SP - 173

EP - 176

JO - Chinese Journal of Chemistry

JF - Chinese Journal of Chemistry

IS - 1

ER -

A novel sandwich-type dinuclear complex for high-capacity hydrogen storage

Abstract

Keywords

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