Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations

Rad, Ali Shokuhi; Shabestari, Sahand Sadeghi; Mohseni, Soheil; Aghouzi, Samaneh Alijantabar

doi:10.1016/j.jssc.2016.02.023

Cited by 169 publications

(34 citation statements)

References 31 publications

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“…Hardness is a measure of stability in the presence of electricity or resistance of a molecule to exchange electrons from the environment, whereas softness is the reciprocal of hardness. 26 where ņ is the hardness, and it is derived from Koopman’s theorem. 27 S is the softness and ω is the electrophilicity of the materials.…”

Section: Resultsmentioning

confidence: 99%

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li⁺ Ion and CO₂ Gas Molecule

et al. 2019

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In the present exploration, a few Si–B–N derivatives are derived to adsorb Li ions and CO 2 gas molecules for the potential application of metal–air batteries. The newly derived structure’s bond lengths are as follows: Si=Si, 2.2 Å; Si–B, 1.9 Å; Si–N, 1.7 Å; and B–N, 1.4 Å, consistent with the experimental results of relevant structures. The stability of the newly derived structures is examined by the atom-centered density propagation study by varying the temperature from 270 to 400 K, and no structural variations are observed throughout the dynamics. Li adsorption on the Si 4 B 2 ring has the maximum binding energy of −3.9 eV, and the result is consistent with the previous results. The rings with the 2:1 silicon–boron ratio provide strong adsorption for Li atoms. The calculated maximum electromotive force of the newly derived sheets is 0.56 V with the maximum theoretical density of 783 Wh/kg. Similarly, the maximum adsorption of CO 2 on the sheet is −0.106 eV, which is considerably higher than that on graphene and its derivatives. CO 2 adsorption has been carried out in the presence of water molecules to investigate the change in CO 2 adsorption with the moisture (water) content, and the results show no significant change in the adsorption of CO 2 with moisture. However, water has a strong interaction with the maximum interaction energy of −0.72 eV. Further, to explore the potential ability of the sheets, each sheet’s edges are examined as hydrogen storage expedient and the surface as an artificial photosynthesis platform. The Si 4 B 2 ring is more favorable for the adsorption of H atom with the chemisorption of −7.138 eV. Similarly, all of the major UV-absorption spectral peaks fall between 450 and 800 nm, which shows that the sheet can be used as an artificial photosynthesis platform.

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Section: Resultsmentioning

confidence: 99%

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li⁺ Ion and CO₂ Gas Molecule

et al. 2019

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“…This has been established by few of the previous adsorption studies of gaseous molecules like CO, NH 3 , O 2 , NO 2 , O 3 , SO 2 , SO 3 etc on doped and co-doped graphene surfaces. [23][24][25][26][27][28] Most of these studies show strong chemisorptive behaviour, where the entire electronic properties of graphene gets altered. However, a semi-metal doped with a transition metal or a metal is expected to remain metallic and will not be suitable for use in semi-conductor based sensing devices.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

Sahithi

Sumithra

2020

RSC Adv.

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“…Rad et al investigated the SO 2 adsorption on pristine graphene, N-doped graphene [54], and B-doped graphene [55] (seen in Figure 2), and they found that the most negative E ad comes to the adsorption when N-graphene acts as adsorbent (−19.6/mol), followed by B-graphene (−11.2 kJ/mol) and finally pristine graphene (−9.1 kJ/mol), which suggests that N-doped graphene has the best adsorbing ability to SO 2 . B-graphene shows as an n-type semiconductor because of a highly negative charge of C-atoms neighboring the boron dopant.…”

Section: Application Of Graphene-based Sensorsmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

Synthesis of Graphene-Based Sensors and Application on Detecting SF6 Decomposing Products: A Review

Zhang

Cui

Gui

2017

Sensors

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Graphene-based materials have aroused enormous focus on a wide range of engineering fields because of their unique structure. One of the most promising applications is gas adsorption and sensing. In electrical engineering, graphene-based sensors are also employed as detecting devices to estimate the operation status of gas insulated switchgear (GIS). This paper reviews the main synthesis methods of graphene, gas adsorption, and sensing mechanism of its based sensors, as well as their applications in detecting SF6 decomposing products, such as SO2, H2S, SO2F2, and SOF2, in GIS. Both theoretical and experimental researches on gas response of graphene-based sensors to these typical gases are summarized. Finally, the future research trend about graphene synthesis technique and relevant perspective are also given.

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Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations

Cited by 169 publications

References 31 publications

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li⁺ Ion and CO₂ Gas Molecule

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li⁺ Ion and CO₂ Gas Molecule

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces

Synthesis of Graphene-Based Sensors and Application on Detecting SF6 Decomposing Products: A Review

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Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations

Cited by 169 publications

References 31 publications

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule

Adsorption and sensing of CO and NH3 on chemically modified graphene surfaces

Synthesis of Graphene-Based Sensors and Application on Detecting SF6 Decomposing Products: A Review

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Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li⁺ Ion and CO₂ Gas Molecule

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li⁺ Ion and CO₂ Gas Molecule

Adsorption and sensing of CO and NH₃ on chemically modified graphene surfaces