Carboxylated Graphene Nanoribbons for Highly-Selective Ammonia Gas Sensors: Ab Initio Study

Barkov, Pavel V.; Glukhova, Olga E.

doi:10.3390/chemosensors9040084

Cited by 10 publications

(4 citation statements)

References 43 publications

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“…[45] Moreover, a study by Barkov et al demonstrated that the efficiency of carboxylated graphene nanoribbons in ammonia detection improved almost twofold gas response since ammonia is adsorbed preferably by carboxyl groups. [46] Wang and co-workers synthesized carboxyl functionalized carbon nanocoil for NH 3 sensors and reported an improved sensing response more than twice compared with pristine carbon nanocoil. [47] Therefore, it is noticeably confirmed that the chemical interaction of ammonia gas molecules with carboxyl groups has the potential to detect ammonia gas.…”

Section: Introductionmentioning

confidence: 99%

Facile Fabrication of Oxygen‐Enriched MXene‐Based Sensor and Their Ammonia Gas‐Sensing Enhancement

Cao

Zhou

Opaprakasit

et al. 2023

Adv Materials Inter

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Health and Safety Executive, NH 3 exposure cannot exceed over eight hours for 25 ppm and over 15 min for 35 ppm of concentration. It was reported that the NH 3 concentration in indoor air is significantly higher than in outdoor air. [3] Due to its high hydrogen capacity (17.6 wt%), NH 3 is also attracting attention as a candidate for a hydrogen carrier in the future hydrogen society for hydrogen delivery and distribution. The safety and toxicity issues are initial and foremost for NH 3 storage and transport. [6][7][8] Therefore, monitoring NH 3 gas is essential to ensure health safety and restrict environmental pollution. There are many methods for NH 3 concentration detection, in which solid-state sensing methods with various sensing materials are one of the most prevalent methods. The selection of sensing materials with higher sensitivity, selectivity, and stability is of high interest in developing reliable NH 3 gas sensors.Some materials have been used for sensing NH 3, such as metal oxides (TiO 2 , ZnO, SnO 2 , WO 3 , MoO 3 ), [4,[9][10][11][12][13] metal sulfides (SnS 2 , ZnS), [14,15] conductive polymers: polypyrrole (PPy), [16] polyaniline (PANI), [17,18] polythiophene (PTs), [19] and new groups of 2D materials: graphene, [20][21][22][23] MXene, [24][25][26] and MoS 2 , [27,28] which take the spotlight in toxic gas detection such as the NH 3 gas. Metal oxides are attractive for gas sensing with their wide-ranged detection with multiple gases, simplicity, low cost, and good compatibility. However, they have severe Various sensing materials have been demonstrated to increase the precision of sensing technology. Nevertheless, this complicates the fabrication process for materials integration to obtain devices that can simultaneously accommodate various gas detectors, like electronic nose.

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Section: Introductionmentioning

confidence: 99%

Facile Fabrication of Oxygen‐Enriched MXene‐Based Sensor and Their Ammonia Gas‐Sensing Enhancement

Cao

Zhou

Opaprakasit

et al. 2023

Adv Materials Inter

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“…They found that graphene modified with Ni6 is more active for ammonia adsorption and dissociation. P. Barkov examined modifying graphene nanoribbons with carboxylic acid (COOH) group and its effect on ammonia adsorption using DFT calculations [31]. They found that wet nanoribbons interact further with ammonia.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Ammonia on Zrox Modified Graphene Nanoribbon: A First-Principles Investigation

Ayesh

2022

SSRN Journal

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“…They found that graphene modified with Ni 6 is more active for ammonia adsorption and dissociation. Barkov examined modifying graphene nanoribbons with carboxylic acid (COOH) group and its effect on ammonia adsorption using DFT calculations [ 31 ]. They found that wet nanoribbons interact further with ammonia.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of ammonia on ZrOx-modified graphene nanoribbon: a first-principle investigation

Ayesh

El-Muraikhi

2022

J Mol Model

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Ammonia (NH3) is a main environmental pollutant related to global warming, and reduction of its emission is the subject of multiple international agreements and regulations. Accordingly, the development of highly precise detectors to monitor its content in the environment is essential to track and limit its emission. This work examines the influence of modifying of armchair–graphene nanoribbon (AGNR) by zirconium (Zr) and its oxides on its adsorption for NH3 gas. Density functional theory (DFT) computations are utilized to investigate the band structure, adsorption energy ($${E}_{d}$$ E d ), adsorption length ($$D$$ D ), charge transferred ($$\Delta Q$$ Δ Q ), and density of states (DOS) of pristine and modified structures with ZrOx ($$x=0, 1, \mathrm{or }2$$ x = 0 , 1 , or 2 ). ZrOx is presented to AGNR nanostructure by two pathways: substitution of carbon atoms (doping) and introduction on top of the AGNR surface (decoration). The findings of the investigation illustrate great improvement of NH3 adsorption on AGNR due to its modification. Although the adsorption energy is enhanced in general upon modification, AGNR structures where ZrOx substitute carbon atoms exhibit greater adsorption energy as compared with the decoration scheme. The maximum energy of adsorption is for the AGNR structure doped with ZrO2, followed by that doped with Zr. The adsorption energy of NH3 on the ZrO2-doped AGNR is − 10.05 eV with an adsorption length of 2.4 Å and − 0.214e charge transferred. As compared to the pristine structure, the adsorption energy for NH3 on AGNR doped with ZrO2 increases 22.2 times. Therefore, AGNR nanostructure doped with ZrOx can be considered for practical sensors for the applications of detection and control of ammonia emission.

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Carboxylated Graphene Nanoribbons for Highly-Selective Ammonia Gas Sensors: Ab Initio Study

Cited by 10 publications

References 43 publications

Facile Fabrication of Oxygen‐Enriched MXene‐Based Sensor and Their Ammonia Gas‐Sensing Enhancement

Facile Fabrication of Oxygen‐Enriched MXene‐Based Sensor and Their Ammonia Gas‐Sensing Enhancement

Adsorption of Ammonia on Zrox Modified Graphene Nanoribbon: A First-Principles Investigation

Adsorption of ammonia on ZrOx-modified graphene nanoribbon: a first-principle investigation

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