Adsorption of toxic gases on borophene: surface deformation links to chemisorptions

Ta, Luong Thi; Hamada, Ikutaro; Morikawa, Yoshitada; Dinh, Van An

doi:10.1039/d1ra02738g

Cited by 30 publications

(25 citation statements)

References 73 publications

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“…Figure 4 shows that the electronic properties of 2D sheets were marginally affected by the adsorption of the CO 2 molecule in both studied configurations on the surfaces of the β 12 and GN sheets (see Figure S2). Such an observation outlines that β 12 and GN cannot be highly effective CO 2 sensors, which agrees with evidence from previous studies [44,58]. In contrast, the adsorption of the CS 2 and CSe 2 molecules in vertical and parallel configurations on the β 12 and GN sheets resulted in the appearance of many new bands in valence and conduction regions, as illustrated in Figure 4.…”

Section: Band Structure Calculationssupporting

confidence: 91%

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Adsorption Behavior of Toxic Carbon Dichalcogenides (CX2; X = O, S, or Se) on β12 Borophene and Pristine Graphene Sheets: A DFT Study

et al. 2022

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The adsorption of toxic carbon dichalcogenides (CX2; X = O, S, or Se) on β12 borophene (β12) and pristine graphene (GN) sheets was comparatively investigated. Vertical and parallel configurations of CX2⋯β12/GN complexes were studied herein via density functional theory (DFT) calculations. Energetic quantities confirmed that the adsorption process in the case of the parallel configuration was more desirable than that in the vertical analog and showed values up to −10.96 kcal/mol. The strength of the CX2⋯β12/GN complexes decreased in the order CSe2 > CS2 > CO2, indicating that β12 and GN sheets showed significant selectivity for the CSe2 molecule with superb potentiality for β12 sheets. Bader charge transfer analysis revealed that the CO2⋯β12/GN complexes in the parallel configuration had the maximum negative charge transfer values, up to −0.0304 e, outlining the electron-donating character of CO2. The CS2 and CSe2 molecules frequently exhibited dual behavior as electron donors in the vertical configuration and acceptors in the parallel one. Band structure results addressed some differences observed for the electronic structures of the pure β12 and GN sheets after the adsorption process, especially in the parallel configuration compared with the vertical one. According to the results of the density of states, new peaks were observed after adsorbing CX2 molecules on the studied 2D sheets. These results form a fundamental basis for future studies pertaining to applications of β12 and GN sheets for detecting toxic carbon dichalcogenides.

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Section: Band Structure Calculationssupporting

confidence: 91%

“…The most stable type of borophene was reported to be β 12 borophene (β 12 ) [37,41]. Therefore, the sensing and trapping of greenhouse gases and other atmospheric pollutants (e.g., CO x , CH 4 , NH 3 , and NO x ) using the β 12 sheet has grown significantly [42][43][44][45].…”

Section: Introductionmentioning

confidence: 99%

Adsorption Behavior of Toxic Carbon Dichalcogenides (CX2; X = O, S, or Se) on β12 Borophene and Pristine Graphene Sheets: A DFT Study

et al. 2022

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“…. The amount of charge gained or lost between the adsorbate upon adsorption in uence the work function [29]. Lower value of work function enhances the sensitivity of the sensor thereby increasing the charge density.…”

Section: Methodsmentioning

confidence: 99%

“…These electrons are then back transferred into the vacant π* orbital of NO 2 gas. Remarkable changes can be examined in the electronic structure due to transport of more electrons which leads to higher sensitivity of NO 2 gas sensor [29,32,67]. It can be inferred from Lowdin charge results that this system can be an excellent candidate for NO 2 sensing [81].…”

Section: Applications Of Gas Sensingmentioning

confidence: 99%

“…2D graphene has changed the perspective of many elds in science and technology particularly in energy storage and conversion [1][2][3][4][5][6], condensed matter physics [5,7,8], biomedical research [9][10][11], electronics [12], optoelectronic [13][14][15][16][17][18][19], environmental studies [20][21][22] and gas sensing [23][24][25][26][27][28][29][30][31]. Graphene, a single atomic thick layer of carbon atoms organized in a honeycomb network possess high surface area, mechanical strength and excellent conductivity with low production cost [32,33].…”

Section: Introductionmentioning

confidence: 99%

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Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor

et al. 2022

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Special binding sites in graphene are bene cial for near surface interaction. These binding sites are provided by single atom catalyst results in the modi cation of electronic characteristics of graphene and its derivatives which largely extend their application as gas sensors. In present work, transition metal atom iron supported on nitrogen doped graphene (FeN/G) was analyzed by density functional theory. The effect of gas adsorption on the structural and electronic properties were investigated with adsorption energy, charge transfer, work function and band structure. The results indicate chemisorption nature of CO, NO and NO 2 with strong adsorption energies of -1.641 eV, -2.081 eV and − 1.345 eV. They induced spin polarization when adsorbed on the graphene support which drastically modulate the electronic characteristics of the substrate. While other gas molecules (CO 2 , H 2 S and NH 3 ) with adsorption energies of -0.154 eV, -0.371 eV and − 0.46 eV were weakly physisorbed and electron donor in nature. SO 2 exhibited weak chemisorption at a value of -0.62 eV. Nitrogen containing gas molecules of NO, NO 2 and NH 3 showed band gap shortening with increasing conductivity as compared to bare iron embedded graphene supported structure. On the basis of investigation, the structure has potential application for detection of NO and NO 2 .

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Enhancement of greenhouse gas adsorption on the new α‐type reconstructed structure of two‐dimensional borophene via biaxial strain engineering

Santos‐Putungan,

Diego,

Putungan

2023

J Chinese Chemical Soc

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The adsorption of CO, CO2, and N2O on a newly found α‐type reconstructed form of borophene was investigated via density functional theory calculations. It is revealed that the new α‐type reconstructed borophene structure consists of several large holes, and has the same order of stability as the predicted α1‐borophene in Wu et al. On the pristine reconstructed borophene case, CO and CO2 adsorb moderately and weakly, respectively. Interestingly, N2O spontaneously dissociated on the α‐type reconstructed borophene. Upon the application of biaxial strain, especially at 10%, the adsorption of CO and CO2 on the reconstructed borophene becomes significantly enhanced, and this is attributed to changes in the density of states near the Fermi level of the reconstructed borophene.

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Adsorption of toxic gases on borophene: surface deformation links to chemisorptions

Abstract: β12 borophene has received great attention because of its intriguing mechanical and electronic properties. One of the possible applications of borophene is gas sensing.

Cited by 30 publications

References 73 publications

Adsorption Behavior of Toxic Carbon Dichalcogenides (CX2; X = O, S, or Se) on β12 Borophene and Pristine Graphene Sheets: A DFT Study

Adsorption Behavior of Toxic Carbon Dichalcogenides (CX2; X = O, S, or Se) on β12 Borophene and Pristine Graphene Sheets: A DFT Study

Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensor

Enhancement of greenhouse gas adsorption on the new α‐type reconstructed structure of two‐dimensional borophene via biaxial strain engineering

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