Long Range Functionalization of h-BN Monolayer by Carbon Doping
Long Range Functionalization of h-BN Monolayer by Carbon Doping
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DOI：
10.1021/acs.jpcc.5b12706
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发表时间：
2016-07-28
影响因子：
3.7
通讯作者：
Taketsugu, Tetsuya
中科院分区：
文献类型：
--
作者：
Gao, Min;Adachi, Masashi;Taketsugu, Tetsuya
采用密度泛函理论研究了氧分子在碳掺杂六方氮化硼（h-BN）单分子膜上的吸附和催化活化。结果表明，在h-BN的B位掺杂C（C-B@h-BN）可制备出在远离C杂质的大范围内对O-2活化具有显著催化活性的n型半导体BN材料。O2在CB@h-BN上的吸附能随着离CB缺陷距离的增加而缓慢下降，但O2仍保持高度活化。对于掺杂有不同的III族、IV族和V族原子以及过渡金属元素（例如B、N、Al、Si、Ge、Ni、Pt、Pd和Au）的单层h-BN，没有观察到这种效应，其中O-2仅吸附在掺杂剂附近。结果表明，即使是小浓度的C掺杂剂可以功能化单层BN的大表面积，使其成为有前途的催化材料，用于氧活化和氧还原反应。
Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer doped with carbon atom have been studied theoretically using density functional theory. It is demonstrated that C doping in B position of h-BN (C-B@h-BN) produces n-type semiconductor BN material with noticeable catalytic activity for O-2 activation in the large area extended far away from the C impurity. The adsorption energy of O2 on CB@h-BN decreasing slowly with the increase in distance from the CB defect, while O2 remains highly activated. No such effect is observed for monolayer h-BN doped with different atoms of group III, IV and V and transition-metal elements, such as B, N, Al, Si, Ge, Ni, Pt, Pd, and Au, where O-2 adsorbs only in the close vicinity of the dopant. It is shown that even small concentration of C dopants can functionalize the large surface area of monolayer BN making it promising catalytic material for oxygen activation and oxygen reduction reaction.