Tune the chemical activity of graphene via the transition metal substrate.
Tune the chemical activity of graphene via the transition metal substrate.
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通过过渡金属基底调节石墨烯的化学活性
DOI：
10.1039/c8ra00735g
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发表时间：
2018-03-21
期刊：
影响因子：
3.9
通讯作者：
Qiao, Lijie
中科院分区：
文献类型：
--
作者：
Ma, Yuan;Gao, Lei;Yan, Yu;Su, Yanjing;Qiao, Lijie
To achieve the chemical modification of graphene efficiently is desirable and essential to promote the technological applications of graphene. In this study, the density functional theory (DFT) calculations have been carried out to investigate the hydrogenation and fluorination activities of graphene on Ni(111), Re(0001) and Pt(111). The calculation results indicate that the chemical activity of graphene is related to both the characteristics of the graphene–substrate interfacial interaction and the local atomic stacking, namely the chemical activity of graphene is position-dependent. The strong covalently interacting substrates Ni(111) and Re(0001) will remarkably enhance the chemical activity of graphene, while the modulation effects from the weak van der Waals interacting substrate Pt(111) is trivial. Electronic structure studies reveal that the intensive graphene–substrate interfacial interaction can gain in chemical energy to offset the strain energy caused by the C atom sp2–sp3 transition and stabilize the absorbing state.
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影响因子：
15
作者：
Liao, Lei;Peng, Hailin;Liu, Zhongfan
通讯作者：
Liu, Zhongfan
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
Pt(111)上石墨烯的外延生长及其结构特性
影响因子：
4
作者：
Gao, M.;Pan, Y.;Gao, H. -J.
通讯作者：
Gao, H. -J.
影响因子：
41.2
作者：
Geim, A. K.;Novoselov, K. S.
通讯作者：
Novoselov, K. S.
通过还原氧化石墨烯的氟化获得高局域自旋磁矩
影响因子：
17.1
作者：
Feng, Qian;Tang, Nujiang;Du, Youwei
通讯作者：
Du, Youwei