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Updated: Jan 20, 2026
Development and Functionalization of Electrolyte-Gated Graphene Field-Effect Transistor for Biomarker Detection
Published on: February 1, 2022
Theoretical study of methane adsorption and C─H bond activation over Fe-embedded graphene: Effect of external
Sombat Ketrat1, Thana Maihom2,3, Piti Treesukul2
1School of Information Science and Technology (IST), Vidyasirimedhi Institute of Science and Technology, Rayong, 21210, Thailand.
Abstract:
The effect of an external electric field (EF) on the methane adsorption and its activation on iron-embedded graphene (Fe-GPs) are investigated by using the M06-L density functional method. The EF is applied in the perpendicular direction to the graphene in the range of -0.015 to +0.015 a.u. with the interval of 0.005 a.u. The effects of EF on the adsorption, transition state and product complexes of the methane activation reaction are revealed. The binding energies of methane on Fe site in Fe-GPs are increased from -12.9 to -15.3, -18.1 and -21.5 kcal/mol for the negative EF of -0.005, -0.010 and -0.015, respectively. By applying positive EF, the activation barriers for methane activation are reduced in range of 3-8 kcal/mol (around 12-31%) and the reaction energies are more exothermic. The positive EF kinetically favors the reaction compared to the system without EF. The adsorption and activation of methane on Fe-GPs can be easily tuned by adjusting the external electric field for various applications. © 2019 Wiley Periodicals, Inc.
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