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

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journal contribution
posted on 10.12.2015, 05:08 by Masood Yousaf, Dongbin Shin, Rodney Ruoff, Noejung Park
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–OH 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.

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