Hussain Tanveer, Searles Debra J, Takahashi Keisuke
Graduate School of Engineering, Hokkaido University , N-13, W-8, Sapporo 060-8628, Japan.
J Phys Chem A. 2016 Mar 31;120(12):2009-13. doi: 10.1021/acs.jpca.5b12739. Epub 2016 Mar 21.
In an effort to design new functionalized nanostructures for clean energy storage, DFT calculations of Fen (n = 1-3) clusters on BC3 and BN monolayers are performed. The stability of the systems was considered by calculating the binding energies of the monolayers with Fen clusters on one or both sides. All the clusters bound strongly to both the monolayers and transferred electron density to the sheets. The cationic Fe clusters were then able to adsorb multiple H2 molecules through electrostatic and van der Waals interactions. The average adsorption energies per H2 in the case of maximum coverage were calculated to be -0.389 and -0.358 eV for systems with one Fe on both sides of BC3 and BN monolayers, respectively. In these cases four H2 molecules were adsorbed to the Fe atoms on both sides of the monolayer. These adsorption energies are such that there is potential for adsorption/desorption at ambient conditions. The results provide insights into an efficient and reversible storage of H2 by using Fen-functionalized BC3 and BN monolayers.
为了设计用于清洁能源存储的新型功能化纳米结构，我们对BC3和BN单层上的Fen（n = 1 - 3）团簇进行了密度泛函理论（DFT）计算。通过计算单层与一侧或两侧Fen团簇的结合能来考虑系统的稳定性。所有团簇都与两个单层紧密结合，并将电子密度转移到薄片上。然后，阳离子铁团簇能够通过静电和范德华相互作用吸附多个H2分子。对于BC3和BN单层两侧各有一个Fe的系统，最大覆盖率下每个H2的平均吸附能分别计算为-0.389和-0.358 eV。在这些情况下，四个H2分子吸附到单层两侧的Fe原子上。这些吸附能使得在环境条件下存在吸附/解吸的可能性。结果为使用Fen功能化的BC3和BN单层高效可逆地存储H2提供了见解。
