Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study
Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study
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DOI：
10.1016/j.ijhydene.2019.01.195
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发表时间：
2019-03
影响因子：
7.2
通讯作者：
Jiguang Du;Xiyuan Sun;G. Jiang;Chuan-Yu Zhang
中科院分区：
文献类型：
--
作者：
Jiguang Du;Xiyuan Sun;G. Jiang;Chuan-Yu Zhang
Bimetallic boron cycle, B6C2TM2(TM = scandium, titanium), was recently predicted to have high stability and aromaticity. The hydrogen capabilities of these clusters were studied in the present work. Our computational results indicate that the gravimetric hydrogen uptake capacity of B6C2Sc2and B6C2Ti2and clusters are 11.7% and 11.4%, respectively. The adsorption energies of H2molecules on B6C2Sc2and B6C2Ti2clusters are predicted with different calculational schemes to meet the criteria of reversible hydrogen storage. The interaction of H2with B6C2Ti2cluster is a little stronger than that with B6C2Sc2. Ab initio molecular dynamics simulations indicate that H2molecules can be efficiently released from the metal sites of B6C2TM2clusters at room temperature. The bulk-like B6C2Sc2and B6C2Ti2tetramer can also efficiently adsorb H2molecules.
