A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets

Wanno, Banchob; Tabtimsai, Chanukorn

doi:10.1016/j.spmi.2013.12.025

Cited by 141 publications

(39 citation statements)

References 37 publications

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“…Wanno et al have demonstrated that the adsorption energy of CO molecule on the pristine graphene is about -1.28 kcal/mol at B3LYP level of theory. They showed that doping the graphene with transition metal atoms significantly increases the reactivity and sensitivity [59].…”

Section: Computational Detailsmentioning

confidence: 99%

DFT study on the sensitivity of open edge graphene toward CO2 gas

Noei

2016

Vacuum

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Section: Computational Detailsmentioning

confidence: 99%

DFT study on the sensitivity of open edge graphene toward CO2 gas

Noei

2016

Vacuum

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“…It has been reported that functionalization, introducing dopants, and defects can tune the electronic and magnetic properties of the various nanomaterials [13][14][15][16][17][18][19]. It has been reported that the sensitivity of graphene-based gas sensors can be significantly improved by introducing the dopants or defects [9,11,18,[20][21][22][23][24]. Zhang et al discovered strong interactions between Bdoped, N-doped, and defective graphene with small gas molecules such as NO 2 , CO, NO, and NH 3 [9].…”

Section: Introductionmentioning

confidence: 99%

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

Aghaei

Monshi

Torres

et al. 2018

Applied Surface Science

248

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The adsorption behavior of toxic gas molecules (NO, CO, NO 2 , and NH 3 ) on graphene-like BC 3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures, and the conductance modulations are calculated to deeply understand the impacts of the molecules above on the electronic and transport properties of the BC 3 monolayer. The graphene-like BC 3 monolayer is a semiconductor with a band gap of 0.733 eV. The semi-metal graphene has a low sensitivity to the abovementioned molecules. However, it is discovered that all the above gas molecules are chemically adsorbed on the BC 3 sheet with the adsorption energies less than −1 eV. The NO 2 gas molecule is totally dissociated into NO and O species through the adsorption process, while the other gas molecules retain their molecular forms. The amounts of charge transfer upon adsorption of CO and NH 3 gas molecules on BC 3 are found to be small. Hence, the band gap changes in BC 3 as a result of interactions with CO and NH 3 are only 4.63% and 16.7%, indicating that the BC 3 -based sensor has a low and moderate sensitivity to CO and NH 3 , respectively. Contrariwise, upon adsorption of NO or NO 2 on BC 3 , a significant charge is transferred from the molecules to the BC 3 sheet, causing a semiconductor-metal transition. It is found that the BC 3 -based sensor has high potential for NO detection due to the significant conductance changes, moderate adsorption energy, and short recovery time. More excitingly, the BC 3 is a likely catalyst for dissociation of the NO 2 gas molecule. Our findings divulge promising potential of the graphene-like BC 3 as a highly sensitive molecular sensor for NO and NH 3 detection and a catalyst for NO 2 dissociation.

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“…11 Among the other transition metals, [12][13][14][15] Fe atoms are also considered to be effective dopants to improve the catalytic and gas sensing properties of graphene. [16][17][18] Although, the choice of this non-noble metal as a dopant is mainly motivated by its low cost, Fe atoms can perform as good as noble metal atoms (such as Pt-atoms) in terms of improving the sensitivity of graphene, as was revealed in recent first-principles calculations. 16,17 Since the changes in the resistivity after the gas molecule absorbtion is the main output of solid-state sensors, a fundamental understanding of the electronic transport properties of graphene under these conditions enables the utilization of the full potential of graphene for practical applications.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2016

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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.

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A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets

Cited by 141 publications

References 37 publications

DFT study on the sensitivity of open edge graphene toward CO2 gas

DFT study on the sensitivity of open edge graphene toward CO2 gas

DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor

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

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