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Ti‐Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake |
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| Authors: | Cheng‐Gen Zhang Renwu Zhang Prof. Zhi‐Xiang Wang Prof. Zhen Zhou Prof. Shengbai B. Zhang Prof. Zhongfang Chen Prof. |
| Affiliation: | 1. College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Science, Beijing,100049 (China);2. Department of Physical Science, Southern Utah University, Cedar, UT 84720 (USA);3. Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin, 300071 (China);4. Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York, 12180 (USA);5. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931‐3346 (Puerto Rico) |
| Abstract: | Hydrogen storage : A family of Ti‐substituted boranes (see figure) having optimum electronic structures and the ability to absorb hydrogen has been designed computationally. Substantial binding energies and gravimetric densities of hydrogen storage show their potential as hydrogen storage materials. The computational study invites experimental synthesis of the novel borane family and offers a guide to searching for new hydrogen storage materials.  |
| Keywords: | ab initio calculations boranes hydrogen hydrogen storage titanium |