Issue 31, 2014

Electric field induced hydrogenation of silicene


An alternative approach for hydrogenation of silicene is proposed through applying an external electric field in order to reduce the reaction energy barrier based on density functional theory calculations. It is found that a positive perpendicular electric field F can act as a catalyst to reduce the energy barrier of H2 dissociative adsorption on silicene, which facilitates the hydrogenation of silicene. In addition, it is found that the barrier decreases as F increases, and when F is above 0.05 a.u. (1 a.u. = 5.14 × 1011 V m−1), the barrier is quite low and hydrogenation of silicene can take place efficiently at room temperature. The catalytic effect of the electric field on hydrogenation of silicene is induced by the redistribution of atomic charge under the electric field, which would change the chemical activity of silicene significantly.

Graphical abstract: Electric field induced hydrogenation of silicene

Article information

Article type
01 Apr 2014
26 Jun 2014
First published
27 Jun 2014
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2014,16, 16588-16594

Author version available

Electric field induced hydrogenation of silicene

W. Wu, Z. Ao, T. Wang, C. Li and S. Li, Phys. Chem. Chem. Phys., 2014, 16, 16588 DOI: 10.1039/C4CP01416B

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