CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

Abstract

Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

Density Functional Theory Analysis of Electronic and Optical Properties of Two‐Dimensional Tantalum Carbides Tan+1Cn (n = 1, 2, 3)

“…The exciton peaks located at the edge of the visible spectrum (1.6-3.1 eV) with big magnitudes of α(ω) (>10 5 cm À1 ), which gave a pronounced maximum of 4.06 Â 10 5 cm À1 at 1.65 eV for Ta 4 C 3 monolayer, markedly higher than that for Ti 3 C 2 monolayer. [12] Therefore, Ta 4 C 3 monolayer is rather promising materials for application in optoelectronic appliances with a higher photothermal conversion efficiency than Ti 3 C 2 . This result is in reasonable agreement with the experimental data.…”

“…Some foundational researches of its optical properties have been explored. [11][12][13][14][15] It has been observed that Ti 2 CT x and Ti 3 C 2 T x have a low adsorption and reflectivily in the range from infrared to ultraviolet rays account for the high optical transmittance, where T is F, OH, or O surface functional groups. [11] The absorbance is linearly dependent on the thickness of Ti 3 C 2 T x nanosheets.…”

“…[11] The absorbance is linearly dependent on the thickness of Ti 3 C 2 T x nanosheets. [12] Compared with pristine Ti 3 C 2 , surface T groups has a significant impact on the optical properties. [13] Scandium-based carbide MXenes (Sc 2 CT x , ScNbCO 2 ) with a band gap of about 0.44-1.85 eV are considered promising materials for optoelectronic devices.…”

Effects of micro-water on decomposition of the environment-friendly insulating medium C5F10O

“…A number of earlier studies have used this method to study the properties of various kinds of molecules. [13][14][15] Therefore, DFT can be used to investigate the stability and decomposition characteristics of C 5 F 10 O.…”

Оценки Констант Электрон-Фононной Связи Молекул Газа С Графеном

“…Один из путей усиления обеих этих характе-ристик -подбор конкретной примеси, рассчитанной на адсорбцию конкретных газовых молекул: например, Al и СО [8][9][10], Fe и СО 2 [14]. Тот же подход используется в биосенсорах [15].…”