A theoretical insight into a feasible strategy for the fabrication of borophane
A theoretical insight into a feasible strategy for the fabrication of borophane
复制标题
对硼烷制造可行策略的理论见解
DOI：
10.1039/c8cp01407h
复制
发表时间：
2018-06-21
影响因子：
3.3
通讯作者：
Sun, Qiao
中科院分区：
文献类型：
--
作者：
Qin, Gangqiang;Du, Aijun;Sun, Qiao
氢化硼是一种非常理想的纳米电子材料，因为它具有很高的稳定性和优异的机械和电子性能。然而，目前还没有实现硼磷矿的制备。通过全面的密度泛函理论研究，我们提出了一种新的、可行的合成方法，即通过调节硼烯所携带的电荷来激活氢分子在其上的分解，从而通过电化学的方法来实现。计算结果表明，通过调节硼苯的荷电状态，氢气在其上的解离能垒可大大降低到0.27 eV，反应放热为2.08 eV。研究表明，氢气在带电硼烯上的分解反应在动力学和热力学上都是可行的。此外，由于其金属性质，对其电荷态的调制是可行的，且能耗较小。
Borophane, hydrogenated borophene, is an ideal material for nanoelectronic applications because of its high stability and its excellent mechanical and electronic properties. However, the fabrication of borophane has not been realized. Through a comprehensive density functional theoretical study, we propose a novel and feasible strategy for the fabrication of borophane, which is accomplished through an electrochemical method by modulating the charge that the borophene carries to activate hydrogen molecule decomposition on it. Our computational results show that by modulating the charge state of borophene, the energy barrier of H-2 dissociation on it can be dramatically reduced to 0.27 eV, and the reaction is exothermic by 2.08 eV. This study demonstrates that the reaction of hydrogen decomposition on charged borophene to produce borophane is kinetically and thermodynamically feasible. In addition, the modulation of the charge state of borophene is feasible and less energy consuming due to its metallic character.