Electric field induced hydrogenation of silicene

Literature Information

Publication Date 2014-06-27
DOI 10.1039/C4CP01416B
Impact Factor 3.676
Authors

Weichang Wu, Zhimin Ao, Tao Wang, Changming Li, Sean Li


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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