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Masood Yousaf
다차원 탄소재료 연구단
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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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Title
Selective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study
Author(s)
Masood Yousaf; Dongbin Shin; Rodney S. Ruoff; Noejung Park
Publication Date
2015-12
Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.6, no.24, pp.5094 - 5099
Publisher
AMER CHEMICAL SOC
Abstract
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 sp(2)-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. © 2015 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/2412
ISSN
1948-7185
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
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