A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

Jianguo Zhang; Shaowen Zhang; Qian Shu Li

doi:10.1016/j.cplett.2005.03.097

A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

Jianguo Zhang, Shaowen Zhang, Qian Shu Li^*

^*Corresponding author for this work

Beijing Institute of Technology

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

11 Citations (Scopus)

Abstract

In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.

Original language	English
Pages (from-to)	315-321
Number of pages	7
Journal	Chemical Physics Letters
Volume	407
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.03.097
Publication status	Published - 27 May 2005

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10.1016/j.cplett.2005.03.097

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abstract = "In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.",

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AU - Zhang, Jianguo

AU - Zhang, Shaowen

AU - Li, Qian Shu

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Y1 - 2005/5/27

N2 - In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.

AB - In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.

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SP - 315

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

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