Selective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study

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• 作者：Masood Yousaf ; Dongbin Shin ; Rodney Ruoff ; Noejung Park
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：December 17, 2015
• 年：2015
• 卷：6
• 期：24
• 页码：5094-5099
• 全文大小：436K
• ISSN：1948-7185

文摘

We used ab initio molecular dynamics (AIMD) to investigate the effect of a monochromatic oscillating electric field in resonance with a particular molecular vibration on surfaces. As a case study, AIMD simulations were carried out for hydroxyl functional groups on graphene. When the frequency of the applied field matches with the C鈥揙H vibration frequency, the amplitude is monotonically amplified, leading to a complete desorption from the surface, overcoming the substantial barrier. This suggests the possibility of activating a particular bond without damaging the remaining surface. We extended this work to the case of the amination of sp²-bonded carbon surfaces and discussed the general perspective that, in general, an unfavorable chemical process can be activated by applying an external electric field with an appropriate resonance frequency.