Adsorption of gas molecules on buckled GaAs monolayer: a first-principles study

Shahriar, Rifat; Hassan, Orchi; Alam, Md. Kawsar

doi:10.1039/d2ra02030k

Cited by 17 publications

(11 citation statements)

References 76 publications

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“…28 The pristine B 3 O 3 monolayer has been reported for dual application in sensing COVID-19 biomarkers as well as drug delivery for treating the disease. 29 III-As monolayers such as BAs 30 and GaAs 31 have shown potential for gas sensing applications as reported previously. The thermal and electrical conductivity of the BA monolayer can be altered using electrical and external magnetic fields.…”

Section: Introductionsupporting

confidence: 53%

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Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

Saha,

Sajib,

Alam

2024

Phys. Chem. Chem. Phys.

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Section: Introductionsupporting

confidence: 53%

“…Past studies have demonstrated that this sensitivity can surpass 100% and may even extend to a substantial order of 10. 31,58 For acetone and butanone, GaAs has significantly high sensitivity. The BAs monolayer displays insignificant sensitivity in this case too.…”

Section: E Voc Sensing Performance Of the Iii-as Monolayermentioning

confidence: 99%

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

Saha,

Sajib,

Alam

2024

Phys. Chem. Chem. Phys.

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“…The ϕ value before and after the Cc adsorption is given in Figure a. The work function sensitivity or surface sensitivity can be calculated by the following equation , S ϕ = normalΔ ϕ ϕ h o s t × 100 % …”

Section: Results and Discussionmentioning

confidence: 99%

“…The ϕ value before and after the Cc adsorption is given in Figure 12a. The work function sensitivity or surface sensitivity can be calculated by the following equation 56,57 = × S 100% host (11) The Δϕ values for p-2DPA and Pd-2DPA after the Cc adsorption are 0.13 and 0.37 eV, respectively. Therefore, the S ϕ values for p-2DPA and Pd-2DPA are 2.05 and 6.35%, respectively, implying that Pd-2DPA is more sensitive toward the Cc molecule than p-2DPA.…”

Section: Recovery Timementioning

confidence: 99%

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Lakshmy,

Mane,

Trivedi

et al. 2024

Langmuir

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Catechol (Cc) molecule adsorption on a pristine and transition metal (TMs = Sc, Pd, and Cu)-functionalized twodimensional polyaramid (2DPA) monolayer is systematically studied by the first-principles density functional theory method. The weak physisorption (−0.29 eV) and charge transfer of the Cc molecule with p-2DPA result in a very quick recovery time (150 μs), hindering the Cc sensing capability of p-2DPA. Although TM functionalization greatly improved the adsorption ability, the Pdfunctionalized 2DPA was shown to be the best choice for Cc adsorption due to the reasonable adsorption energy of −1.39 eV and expedited charge transfer between the Cc and Pd atom. The change of band gap and, hence, the conductivity of the Pd-2DPA system in response to the adsorption of the Cc molecule demonstrate its higher sensitivity than that of p-2DPA. The work function sensitivity of Pd-2DPA upon the Cc adsorption is also investigated. In addition to the change in the electronic properties, the change in the optical properties of Pd-2DPA after Cc adsorption is also analyzed. The structural stability of Pd-2DPA is validated by performing ab initio molecular dynamics simulations at 300 K. The complete desorption of the Cc molecule from Pd-2DPA is attained by annealing the material at 550 K under visible light (τ = 5.4 s) and at 450 K under UV light (τ = 3.7 s). Moreover, the higher diffusion energy barrier of +1.35 eV confirmed that the functionalized Pd atoms did not diffuse through the crystal to form clusters. This study could lay a theoretical foundation for developing possibly new-generation sensors for detecting Cc molecules.

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“…Ga 12 As 12 has been investigated for a variety of applications. Shahriar et al reported the adsorption of 10 gases on the monolayer Ga 12 As 12 surface and confirmed the surface sensitivity and response to the adsorbed gases . Rouzhahong and co-workers studied the photocatalytic activity of the GaAs monolayer.…”

Section: Introductionmentioning

confidence: 85%

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

et al. 2023

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While hydrogen combustion generates a lot of energy and can be done in a variety of ways, the primary challenge in utilizing hydrogen energy is obtaining an efficient hydrogen storage material. Herein, the potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated within the framework of density functional theory (GGA-DFT) computations at the B3LYP-GD3BJ/def2tzvp level of theory. The study was systematically conducted by increasing the number of molecular hydrogen adsorptions (n = 1–4) at Ga- and As- sites of the Ga12As12 adsorbent material. Results showed that adsorption on the As site is preferred as the hydrogen binding on this site is closer to the DoE requirement. Via DFT-GGA with the incorporation of D3 dispersion, we demonstrated that the Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, closer to the 6.5 wt % proposed by the DoE. Average binding energies for both As and Ga adsorption sites were observed to be −0.49 and −0.84 eV, respectively, which is within the range of H2 adsorption energy according to DoE. The electronic properties, thermodynamics, and the density of state disclosed a linear relationship with the increase in H2 adsorption. This trend is also seen in the adsorption energy, which shows a higher adsorption range as the number of hydrogen molecules on the Ga12As12 nanocage increases. Ab initio molecular dynamics simulations divulged that the studied system is considerably stable both at room temperature and at extreme temperatures. Based on the utilization of GGA exchange correlations, confirmation of stability via ab initio MD simulations, high desorption temperature (1454 K), and the computed gravimetric wt % (5.71), which is close to the DoE standard (6.5%), we strongly believe that proper surface engineering of the studied Ga12As12 nanocluster could further improve the overall properties and suitability toward hydrogen storage applications.

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Adsorption of gas molecules on buckled GaAs monolayer: a first-principles study

Abstract: NH3, NO2, and SO2 chemisorb on the GaAs monolayer. NO adsorption induces a magnetic moment (1.02 μB per cell), and significantly changes the conductivity and reflectivity.

Cited by 17 publications

References 76 publications

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

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Adsorption of gas molecules on buckled GaAs monolayer: a first-principles study

Abstract: NH3, NO2, and SO2 chemisorb on the GaAs monolayer. NO adsorption induces a magnetic moment (1.02 μB per cell), and significantly changes the conductivity and reflectivity.

Cited by 17 publications

References 76 publications

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

Interaction of the III-As monolayer with SARS-CoV-2 biomarkers: implications for biosensor development

Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

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Product

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Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications