Enhance the fluorination activity of graphene via the interfacial interaction from Ni(111) substrate
Enhance the fluorination activity of graphene via the interfacial interaction from Ni(111) substrate
复制标题
通过Ni(111)基底的界面相互作用增强石墨烯的氟化活性
DOI：
10.1016/j.commatsci.2018.01.061
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发表时间：
2018
影响因子：
3.3
通讯作者：
Qiao Lijie
中科院分区：
文献类型：
--
作者：
Gao Lei;Chen Xinchun;Yan Yu;Liu Yanmin;Song Aisheng;Ma Tianbao;Hu Yuanzhong;Su Yanjing;Qiao Lijie
石墨烯的功能化将通过改变其化学、结构和电子性质而赋予其新的性质，因此石墨烯的研究受到了广泛的关注。作为提高石墨烯表面活性的一种有效方法，石墨烯的化学可控性和形貌均匀性的制备是非常理想的，但也是非常具有挑战性的。在这项研究中，已经进行了密度泛函理论计算来研究石墨烯在Ni（111）和石墨上的吸附活性。结果表明，石墨烯与Ni（1 1 1）之间的界面相互作用通过C原子与Ni原子之间的强烈电荷转移，显著提高了F原子在石墨烯上的结合能.石墨烯和Ni（111）顶层的原子堆叠对F原子的结合能有显著影响，并且Ni（111）的中空位点处的C原子更容易被氟化。此外，由于来自Ni（111）的限制，石墨烯的晶体结构和结晶性在退火后被很好地保留。至于石墨上的石墨烯的情况，其吸附活性类似于单层石墨烯。此外，石墨烯在Ni（111）上的吸附活性被发现是层依赖性的，即随着石墨烯层的增加，由于来自Ni（111）的界面相互作用的衰减而降低。
The functionalization of graphene will render it with novel properties through modifying its chemical, structural and electronic properties, and therefore it has been intensively investigated. As one effective method to enhance the surface activity of graphene, fluorination of graphene with chemical controllability and topographical uniformity is highly desirable yet grandly challenging. In this study, the density functional theory calculations have been carried out to investigate the fluorination activity of graphene on Ni(1 1 1) and graphite. The results indicate that the interfacial interaction between graphene and Ni(1 1 1) can remarkably enhance the binding energies of F atoms on graphene via the intensive charge transfer between C atoms and Ni atoms. The atomic stacking of graphene and top layer of Ni(1 1 1) has a remarkable influence on the binding energies of F atoms, and the C atoms at the hollow sites of Ni(1 1 1) are more likely to be fluorinated. In addition, due to the confinement from Ni(1 1 1), the crystalline structure and corrugation of graphene are well preserved after the fluorination. As for the case of graphene on graphite, its fluorination activity is similar to monolayer graphene. Moreover, the fluorination activity of graphene on Ni(1 1 1) was found to be layer-dependent, namely being reduced as a result of the attenuation of the interfacial interaction from Ni(1 1 1) with the increasing of graphene layers.