Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study |
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| Affiliation: | 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;2. College of Science, Sichuan Agricultural University, Ya''an 625014, China;3. Department of Physics, Chengdu University of Technology, Chengdu 610059, China;1. College of Materials Science and Engineering, Hunan University, Changsha 410082, PR China;2. State Key Laboratory of Chemo/Biosensing and Chemometrics, Hunan University, Changsha 410082, PR China;3. College of Finance and Statistics, Hunan University, Changsha 410082, PR China;1. State Key Laboratory for Powder Metallurgy, Central South University, Changsha, China;2. School of Chemistry and Chemical Engineering, Central South University, Changsha, China;3. Hunan YouXian No.1 Middle School, Zhuzhou, China;1. Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China;2. Department of Chemical and Biochemical Engineering, Missouri University of Science and Technology, Rolla, MO 65409, United States |
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| Abstract: | 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 B6C2Sc2 and B6C2Ti2 and clusters are 11.7% and 11.4%, respectively. The adsorption energies of H2 molecules on B6C2Sc2 and B6C2Ti2 clusters are predicted with different calculational schemes to meet the criteria of reversible hydrogen storage. The interaction of H2 with B6C2Ti2 cluster is a little stronger than that with B6C2Sc2. Ab initio molecular dynamics simulations indicate that H2 molecules can be efficiently released from the metal sites of B6C2TM2 clusters at room temperature. The bulk-like B6C2Sc2 and B6C2Ti2 tetramer can also efficiently adsorb H2 molecules. |
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| Keywords: | Hydrogen storage Density functional theory Ab initio molecular dynamics |
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