Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study

Gao, Zhengyang; Li, Linlin; Huang, Hanyu; Xu, Shaopeng; Gao, Yan; Zhao, Mingliang; Ding, Zhao

doi:10.1016/j.apsusc.2020.146939

Cited by 31 publications

(19 citation statements)

References 55 publications

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“…A widely used method is to replace a carbon atom with the doping atom in the graphene sheet. Currently, different doped-graphene sheets have been explored as toxic gas sensors, replacing a carbon atom by a dopant atom [ 55 , 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 , 98 , 99 , 100 ]. Around 30 elements of the periodic table have been explored for use as doping materials, with N being the most studied element dopant due to its similar atomic radii with C (see Table 4 ).…”

Section: Doped Graphenementioning

confidence: 99%

“…These structures are interesting because they show better reactivity toward the toxic gases than defective graphene [ 60 ]. Consequently, there have been various studies on the use of doped vacancy-defected graphene as toxic gases sensors [ 60 , 62 , 75 , 80 , 89 ]. Jia et al investigated the CO adsorption on Mn-doped vacancy-defected graphene using the PBE functional [ 62 ].…”

Section: Doped Graphenementioning

confidence: 99%

“…Adsorption energies of NO 2 (−1.59 eV) and SO 3 (−1.39 eV) were investigated on Fe-doped vacancy-defected graphene [ 80 ]. Recently, Ni-doped vacancy-defected graphene sheets were studied as toxic gases sensors considering the PBE functional [ 89 ]. The computed results indicate that NO (−1.87 eV) and NO 2 (−1.30 eV) were strongly adsorbed on Ni-doped vacancy-defected graphene, while the SO 2 (−0.36 eV) and SO 3 (−0.38 eV) gases were weakly adsorbed [ 89 ].…”

Section: Doped Graphenementioning

confidence: 99%

“…Recently, Ni-doped vacancy-defected graphene sheets were studied as toxic gases sensors considering the PBE functional [ 89 ]. The computed results indicate that NO (−1.87 eV) and NO 2 (−1.30 eV) were strongly adsorbed on Ni-doped vacancy-defected graphene, while the SO 2 (−0.36 eV) and SO 3 (−0.38 eV) gases were weakly adsorbed [ 89 ]. Finally, the CO and NO adsorption on Pd-doped vacancy-defected graphene were computed using the PBE functional [ 60 ].…”

Section: Doped 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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Section: Doped Graphenementioning

confidence: 99%

Section: Doped Graphenementioning

confidence: 99%

Section: Doped Graphenementioning

confidence: 99%

Section: Doped Graphenementioning

confidence: 99%

See 2 more Smart Citations

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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“…Recently, singleatom metal-modified graphene has been studied and is considered a promising catalyst. [18][19][20] The HDG could easily be generated by the chemical reaction. In the present study, we continue our previous calculations using HDG-M with N-dopants and with Htermination to investigate the adsorption properties between small gaseous molecules and HDG-M.…”

Section: Introductionmentioning

confidence: 99%

Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis

Deng

Chuang

Kao

et al. 2021

J Chinese Chemical Soc

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The adsorption property of small toxic gaseous molecules (SO 2 , SO 3 , H 2 S, and N 2 O) with metal/hexa-vacancy defective graphene (denoted as HDG-M, M: Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+) was determined by density functional theory. The results of these calculations show that the Fe 2+ ion has the best and Cu 2+ the worst absorption ability to capture all of the above toxic gases with selected adsorption orientation. These results can provide useful information for the application of the designed HDG-M adsorbents in food science and ecosystem monitoring.

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Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

Linghu

Tong

2023

ChemPhysChem

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Cu doped MoSi 2 N 4 monolayer (Cu-MoSi 2 N 4 ) was firstly proposed to analyze adsorption performances of common gas molecules including O 2 , N 2 , CO, NO, NO 2 , CO 2 , SO 2 , H 2 O, NH 3 and CH 4 via density functional theory (DFT) combining with non-equilibrium Green's function (NEGF). The electronic transport calculations indicate that Cu-MoSi 2 N 4 monolayer has high sensitivity for CO, NO, NO 2 and NH 3 molecules. However, only NH 3 molecule adsorbs on the Cu-MoSi 2 N 4 monolayer with moderate strength (À 0.55 eV) and desorbs at room temperature (2.36 × 10 À 3 s). Thus, Cu-MoSi 2 N 4 monolayer is demonstrated as a potential NH 3 sensor.

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Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study

Cited by 31 publications

References 55 publications

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

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

Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis

Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor

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Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study

Cited by 31 publications

References 55 publications

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

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

Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis

Cu‐Doped MoSi2N4 Monolayer as a Potential NH3 Sensor

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Product

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Cu‐Doped MoSi₂N₄ Monolayer as a Potential NH₃ Sensor