High capacity and reversible hydrogen storage on two dimensional C2N monolayer membrane
High capacity and reversible hydrogen storage on two dimensional C2N monolayer membrane
复制标题
二维C2N单层膜高容量可逆储氢
DOI：
10.1016/j.ijhydene.2018.04.065
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发表时间：
2018-05-24
影响因子：
7.2
通讯作者：
Sun, Qiao
中科院分区：
文献类型：
--
作者：
Qin, Gangqiang;Cui, Qianyi;Sun, Qiao
寻找高容量、高效可逆性的先进储氢材料是氢作为清洁能源发展的关键问题。本文通过密度泛函理论（DFT）的综合研究，探讨了C2N单层作为储氢材料的潜在应用前景。计算结果表明，氢分子在中性C2N单层上只能形成弱相互作用，吸附能为0.06 eV。然而，如果在体系中引入额外的电荷（5e(-)），则氢分子在C2N上的吸附能将显著提高到0.27 eV。此外，一旦额外的电荷从系统中移动，吸附的氢分子将自发地从C2N单层中释放出来，没有任何屏障。有趣的是，48个H-2分子的平均吸附能为0.28 eV，加上电荷注入（8 e(-)），这一吸附能符合美国能源部（DOE）的储氢标准（0.2-0.6 eV）。此外，C2N具有10.5%的高储氢容量。总的来说，本研究表明，通过改变其携带的电荷，新制备的C2N可以作为一种高容量和可逆性的高效储氢材料。C2N的窄带隙（1.70 eV）也保证了电化学方法在实验中易于实现。(C) 2018氢能源出版有限责任公司，由爱思唯尔有限公司出版。版权所有。
Searching advanced materials with high capacity and efficient reversibility for hydrogen storage is a key issue for the development of hydrogen as a clean energy. Here, we have explored the potential application of C2N monolayer using as a promising material for hydrogen storage through a comprehensive density functional theory (DFT) investigation. Our calculational results indicate that hydrogen molecule can only form weak interaction on neutral C2N monolayer with the adsorption energy of 0.06 eV. However, if extra charges (5 e(-)) are introduced to the system, the adsorption energy of hydrogen molecule on C2N will be dramatically enhanced to 0.27 eV. Moreover, once the extra charges are moved from the system, the adsorbed hydrogen molecule will be spontaneously released from C2N monolayer without any barrier. Interestingly, the average adsorption energy for each of the 48 absorbed H-2 molecules is 0.28 eV with the charge injection (8 e(-)) This adsorption energy meets the criterion of the Department of Energy (DOE) for hydrogen storage (0.2-0.6 eV). Moreover, C2N has a high hydrogen storage capacity of 10.5 wt %. Overall, this investigation demonstrates that the new fabricated C2N can be used as an efficient material for hydrogen storage with high capacity and reversibility by modifying the charges that it carried. The narrow band gap (1.70 eV) of C2N also ensures the electrochemical methods can be easily realized in experiment. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.