A DFT study of CO adsorption on the pristine, defective, In-doped and Sb-doped graphene and the effect of applied electric field

Yang, Shulin; Lei, Gui; Xu, Hu; Xu, Bo; Li, Huipeng; Lan, Zhigao; Zhao, Wenzhu; Gu, Haoshuang

doi:10.1016/j.apsusc.2019.02.244

Cited by 120 publications

(40 citation statements)

References 40 publications

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“…Therefore, in order to solve this problem, the concepts of doped graphene [22] and vacancy defect graphene [23] were proposed. Many studies showed that the introduction of defects or doped atoms in graphene can effectively strengthen the charge transfer between graphene and gas molecules, improve the adsorption capacity of certain gas molecules, and enhance the sensitivity and selectivity of graphene-based sensors [24,25]. In addition, graphene oxide can be obtained by adding different kinds of oxygen-containing functional groups on the surface of graphene, such as hydrocarbon, carboxyl, epoxy, carbonyl, etc.…”

Section: Introductionmentioning

confidence: 99%

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

et al. 2020

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In this study, the adsorption performances of graphene before and after modification to H2S and CH4 molecules were studied using first principles with the density functional theory (DFT) method. The most stable adsorption configuration, the adsorption energy, the density of states, and the charge transfer are discussed to research the adsorption properties of intrinsic graphene (IG), Ni-doped graphene (Ni–G), vacancy defect graphene (DG), and graphene oxide (G–OH) for H2S and CH4. The weak adsorption and charge transfer of IG achieved different degrees of promotion by doping the Ni atom, setting a single vacancy defect, and adding oxygen-containing functional groups. It can be found that a single vacancy defect significantly enhances the strength of interaction between graphene and adsorbed molecules. DG peculiarly shows excellent adsorption performance for H2S, which is of great significance for the study of a promising sensor for H2S gas.

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Section: Introductionmentioning

confidence: 99%

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

et al. 2020

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“…At the theoretical level, structural defects have become very important to modify the graphene reactivity because these can be introduced into graphene during synthesis by chemical treatment or irradiation [ 52 , 53 ]. To date, there have been various theoretical studies conducted on the use of defective graphene as toxic gas sensor [ 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 ]. For instance, Huang et al investigated the CO, NO, NO 2 on armchair graphene nanoribbons (AGNRs) with edge dangling bond defects using PW91 functional (see Figure 4 ).…”

Section: Defective Graphenementioning

confidence: 99%

“…The removed C atom produces the three neighboring C atoms having three dangling bonds, which produce localized states at the Fermi level [ 59 , 63 ]. For the adsorption mechanism of the toxic gases on the graphene with a single-vacancy; in the case of CO and NO molecules, the most stable adsorption occurs when the C and N atoms of the CO [ 57 , 58 , 59 , 60 , 61 ] and NO [ 57 , 58 , 60 , 63 ] molecules are in the vacancy of graphene, respectively, whereas for the NO 2 and SO 2 molecules, the most stable interaction occurs when the NO 2 [ 58 ] and SO 2 [ 64 ] molecules are vertical to the defective graphene with the N and S atoms toward the vacancy of graphene, respectively.…”

Section: Defective Graphenementioning

confidence: 99%

“…It has also been shown that an extra electric field serves as a good strategy to enhance the reactivity of defective graphene toward the toxic gases, as it positively affects the material′s electronic properties [ 61 ]. Recently, the CO adsorption on a graphene sheet with single-vacancy defects under different electric fields was investigated [ 61 ]. The calculated adsorption energies of CO on the single-vacancy defective graphene under an applied electric field of −0.016 a.u.…”

Section: Defective Graphenementioning

confidence: 99%

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Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview

Cruz-Martínez

Rojas-Chávez

Montejo‐Alvaro

et al. 2021

Sensors

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Detecting and monitoring air-polluting gases such as carbon monoxide (CO), nitrogen oxides (NOx), and sulfur oxides (SOx) are critical, as these gases are toxic and harm the ecosystem and the human health. Therefore, it is necessary to design high-performance gas sensors for toxic gas detection. In this sense, graphene-based materials are promising for use as toxic gas sensors. In addition to experimental investigations, first-principle methods have enabled graphene-based sensor design to progress by leaps and bounds. This review presents a detailed analysis of graphene-based toxic gas sensors by using first-principle methods. The modifications made to graphene, such as decorated, defective, and doped to improve the detection of NOx, SOx, and CO toxic gases are revised and analyzed. In general, graphene decorated with transition metals, defective graphene, and doped graphene have a higher sensibility toward the toxic gases than pristine graphene. This review shows the relevance of using first-principle studies for the design of novel and efficient toxic gas sensors. The theoretical results obtained to date can greatly help experimental groups to design novel and efficient graphene-based toxic gas sensors.

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“…The sensor works based on the change in the hall resistance of the graphene layer as the local carrier concentration varies due to the adsorption of NO 2 molecules on the surface. Thereafter, researchers work extensively on graphene and its derivatives for sensory activities based on piezoelectric effects [ 37 , 38 , 39 , 40 ], optical effects [ 41 , 42 , 43 ], surface phenomenon [ 44 , 45 , 46 ], and others. The contemporary graphene sensor technology is mostly based on a GFET [ 20 , 23 , 47 ].…”

Section: Introductionmentioning

confidence: 99%

Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker

Singh

Sohi

Kahrizi

2021

Sensors

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In this work, we have designed and simulated a graphene field effect transistor (GFET) with the purpose of developing a sensitive biosensor for methanethiol, a biomarker for bacterial infections. The surface of a graphene layer is functionalized by manipulation of its surface structure and is used as the channel of the GFET. Two methods, doping the crystal structure of graphene and decorating the surface by transition metals (TMs), are utilized to change the electrical properties of the graphene layers to make them suitable as a channel of the GFET. The techniques also change the surface chemistry of the graphene, enhancing its adsorption characteristics and making binding between graphene and biomarker possible. All the physical parameters are calculated for various variants of graphene in the absence and presence of the biomarker using counterpoise energy-corrected density functional theory (DFT). The device was modelled using COMSOL Multiphysics. Our studies show that the sensitivity of the device is affected by structural parameters of the device, the electrical properties of the graphene, and with adsorption of the biomarker. It was found that the devices made of graphene layers decorated with TM show higher sensitivities toward detecting the biomarker compared with those made by doped graphene layers.

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A DFT study of CO adsorption on the pristine, defective, In-doped and Sb-doped graphene and the effect of applied electric field

Cited by 120 publications

References 40 publications

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview

Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker

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