Theoretical study of methane adsorption and C─H bond activation over Fe‐embedded graphene: Effect of external electric field. Issue 32 (31st August 2019)

• Record Type: Journal Article
• Authors: Ketrat, Sombat; Maihom, Thana; Treesukul, Piti; Boekfa, Bundet; Limtrakul, Jumras
• Is Part Of: Journal of computational chemistry. Volume 40:Issue 32(2019)
• Page Start: 2819
• Page End: 2826
• Publication Date: 2019-08-31
• Subjects: Graphene -- Fe‐embedded graphene -- external electric field -- methane C‐H bond activation -- DFT; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.26058
• Languages: English
• ISSNs: 0192-8651

Abstract

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. Abstract : The effect of an external electric field (EF) on the methane adsorption and C─H bond activation on iron‐embedded graphene (Fe‐GPs) are investigated by using the M06‐L density functional method. The adsorption and activation of methane on Fe‐GPs are found to be easily tuned by adjusting the external electric field for various applications. By applying positive EF, the activation barriers for methane activation are reduced and the reaction energies are more exothermic.