Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – A first-principles outlook

Bhuvaneswari, R.; Maria, J. Princy; Nagarajan, V.; Chandiramouli, R.

doi:10.1016/j.comptc.2020.112751

Cited by 42 publications

(11 citation statements)

References 51 publications

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“…The calculated energy difference of the proposed work is in agreement with previous reports . In order to analyze the electronic properties of δ‐P, the density of states (DOS) and band structure records play a crucial role . Next, we study the energy band structure and DOS spectrum of δ‐P.…”

Section: Outcomes and Discussionsupporting

confidence: 89%

“…[21] In order to analyze the electronic properties of δ-P, the density of states (DOS) and band structure records play a crucial role. [22][23][24][25][26] Next, we study the energy band structure and DOS spectrum of δ-P. Moreover, the energy band gap of δ-P in the isolated condition is 0.363 eV observed along the gamma point in the band structure diagram.…”

Section: Outcomes and Discussion δ -Phosphorene Structural Details Anmentioning

confidence: 99%

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Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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We investigated the electronic properties and the structural firmness of δ‐phosphorene nanosheet (δ‐P) based on density functional theory. δ‐P shows semiconductor nature with a band gap of 0.363 eV. We used δ‐P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and δ‐P. The charge transfer analysis reveals that δ‐P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of δ‐P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with δ‐P. Thus, the result shows that δ‐P sheets can be used as a base substrate for formaldehyde vapors.

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Section: Outcomes and Discussionsupporting

confidence: 89%

Section: Outcomes and Discussion δ -Phosphorene Structural Details Anmentioning

confidence: 99%

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

2020

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“…Surprisingly, the %sensitivity of GDY is notably high for A-232 analyte which might be due to the higher dispersion interactions between electron deficient hydrogen atoms of A-232 and π-electrons of GDY. The higher sensitivity of GDY towards A-232 is also be confirmed by the average energy gap variation (% ) can be calculated as [47]: The % results support the results of SAPT, RDG and FMO analysis that the GDY shows highest sensing response towards A-232 molecule. These results are appreciable to validate the applicability of GDY as an electrochemical sensor for the detection of CWAs particularly A-series.…”

Section: Reduced Density Gradient (Rdg) Analysissupporting

confidence: 76%

Section: Electronic Propertiesmentioning

confidence: 64%

Effective Adsorption of a-series Chemical Warfare Agents on Graphdiyne Nanoflake; A DFT Study

Sajid

Khan

Ayub

et al. 2021

Preprint

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Chemical warfare agents (CWAs) are highly poisonous and their presence may cause diverse effect not only on living organisms but on environment as well. Therefore, their detection and removal in a short time span is very important. In this regard, here the utility of graphdiyne (GDY) nanoflake is studied theoretically as an electrochemical sensor material for the hazardous CWAs including A-230, A-232, A-234. Herein, we explain the phenomenon of adsorption of A-series CWAs on GDY nanoflake within the density functional theory (DFT) framework. The characterization of adsorption is based on optimized geometries, BSSE corrected energies, SAPT, RDG, FMO, CHELPG charge transfer, QTAIM and UV-Vis analyses. The calculated counterpoise adsorption energies for reported complexes range from -13.70 to -17.19 kcal mol-1. These adsorption energies show that analytes are physiosorbed onto GDY which usually takes place through noncovalent interactions. The noncovalent adsorption of CWAs on GDY is also attributed by the SAPT0, RDG and QTAIM analyses. These properties also reveal that dispersion factors dominate in the complexes among many noncovalent components (exchange, induction, electrostatic, steric repulsion). In order the estimate the sensitivity of GDY, the %sensitivity and average energy gap variations are quantitatively measured by energies of HOMO and LUMO orbitals. In term of adsorption affinity of GDY, UV-Vis analysis, CHELPG charge transfer and DOS analysis depict an appreciable response towards these toxic CWAs.

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“…[ 25 ] Theoretically, GDY can be a representative of nanosheet. For instance, the adsorption energies of carbonyl compounds on graphdiyne nanosheet [ 26 ] and nanoflake [ 27 ] are quite comparable with the error of about 0.04 eV. For exploring the adsorption strength of GDY, we adsorb L 1 , L 2 , and L 3 molecules on the GDY model, the resultant complexes are represented as L 1 @GDY, L 2 @GDY, and L 3 @GDY, respectively.…”

Section: Introductionmentioning

confidence: 99%

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Khan

Sajid

Ayub

et al. 2020

J of Physical Organic Chem

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Promising sensor applications of graphdiyne for various gases and toxic molecules have extensively been studied; however, similar studies for the detection of chemical warfare agents (CWA) are not reported. Here, we report the adsorption of Lewisites (L1, L2, and L3), on graphdiyne nanoflake (GDY) using density functional theory (DFT) ωB97XD/6‐31+G (d,p) method. Our results show that Lewisite molecules are preferably physiosorbed at the triangular portion of GDY nanoflake. In particular, the binding of L3 (3‐chlorovinyl arsine) on GDY nanoflake is thermodynamically favorable than L1 (1‐chlorovinylarsonous dichloride) and L2 (2‐chlorovinylarsonous chloride). Symmetry adopted perturbation theory (SAPT0) analysis reveals that the least contribution of repulsive exchange component is present in case of L2@GDY complex. Further, the smallest HOMO‐LUMO energy gap, appreciable charge transfer (NBO), and largest red shift in ultraviolet‐visible (UV‐Vis) spectrum are also in accord with the higher %sensitivity of graphdiyne toward L2. Quantum theory of atom in molecule (QTAIM) analysis is performed to get insight into the noncovalent interactions. Therefore, it is predicted that the sensitivity of GDY nanoflake is potentially high for Lewisite especially for L2.

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Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – A first-principles outlook

Cited by 42 publications

References 51 publications

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Effective Adsorption of a-series Chemical Warfare Agents on Graphdiyne Nanoflake; A DFT Study

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

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Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid – A first-principles outlook

Cited by 42 publications

References 51 publications

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Computational Studies on the Interaction of Formaldehyde Vapor with δ‐Phosphorene Nanosheet: A DFT Insight

Effective Adsorption of a-series Chemical Warfare Agents on Graphdiyne Nanoflake; A DFT&nbsp;Study

Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

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Product

Resources

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Effective Adsorption of a-series Chemical Warfare Agents on Graphdiyne Nanoflake; A DFT Study

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis