Catechol sensor based on pristine and transition metal embedded holey graphyne: a first-principles density functional theory study

Lakshmy, Seetha; Kundu, Ajit; Kalarikkal, Nandakumar; Chakraborty, Brahmananda

doi:10.1039/d2tb00754a

Cited by 18 publications

(10 citation statements)

References 49 publications

(63 reference statements)

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“…1(b). The catechol adsorption energy for pristine VSe2 is reported to be -0.25 eV by Chakraborty et al [46], and for pristine hGY, it is -0.70 eV reported by Lakshmy et al [22]. We have performed the partial density of states (PDOS) and Bader charge [39] calculations to study the charge transfer mechanism.…”

Section: Catechol Detection In Pristine Bp Sheetmentioning

confidence: 96%

“…It is apparent from the recovery time calculation that the catechol adsorption energy should not be too high or too less. The previous study for catechol sensing on Sc embedded hGY system reports the catechol adsorption energy of −3.22 eV [36]. Although the large adsorption energy provides high sensitivity for catechol molecules, from a reusability point of view, it may lead to a very high recovery time and affect the reversibility of the system.…”

Section: Recovery Time Calculationsmentioning

confidence: 99%

“…Chakraborty et al [41] have reported the catechol adsorption energy of −0.95 eV for Pd-decorated VSe 2 . The catechol adsorption energy for Scdecorated hGY is reported to be −3.22 eV by Lakshmy et al [36] using the first-principles DFT method. Ponnusamy et al [9] investigated the RGO-supported ZnO system experimentally and theoretically and obtained the catechol adsorption of −4.09 eV.…”

Section: Catechol Detection In Tm-decorated Bp Sheetmentioning

confidence: 99%

“…Because of the presence of a large number of adsorption sites in the BP structure, it possesses outstanding behavior in various fields such as energy storage [33], gas sensing [2], Li-ion batteries [34], and so forth [35]. Recently, a theoretical study on catechol sensing has been performed in a similar type of 2D nanomaterial holey graphyne (hGY) decorated with an Sc atom [36]. This study reports the suitable catechol adsorption energy of −3.22 eV and a total amount of 0.9e charge transfer from the catechol molecule to the host structure.…”

Section: Introductionmentioning

confidence: 99%

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Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

Mahamiya¹,

Dewangan²,

Shukla³

et al. 2022

J. Phys. D: Appl. Phys.

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Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biomolecule by performing the first-principles density functional theory and molecular dynamics simulations. Pristine biphenylene sheet adsorbs catechol molecule with a binding energy of -0.35 eV, which can be systematically improved by decorating the transition metals (Ag, Au, Pd, and Ti) at various possible sites of biphenylene. It is observed that the catechol molecule is adsorbed on Pd and Ti-decorated biphenylene sheets with a strong adsorption energy of -1.00 eV and -2.54 eV, respectively. The interaction of the catechol molecule with biphenylene and metal-decorated biphenylene is due to the charge transfer from the O-2p orbitals of the catechol molecule, to the C-2p orbitals of biphenylene and d-orbitals of metals in metal-decorated biphenylene, respectively. From the Bader charge calculation, we found that 0.05e amount of charge is transferred from the catechol molecule to pristine biphenylene, which gets almost double (~0.1e) for the Ti-decorated biphenylene sheet. The diffusion energy barrier for the clustering of the Pd and Ti atoms comes out to be 2.39 eV and 4.29 eV, computed by performing the climbing-image nudged elastic band calculations. We found that the catechol molecule gets desorbed from the pristine biphenylene sheet even at 100 K but remains attached to metal (Pd, Ti) decorated biphenylene sheets at room temperature by performing the ab-initio molecular dynamics simulations. The Ti-decorated biphenylene sheet has more sensitivity toward catechol adsorption while the Pd-decorated biphenylene sheet has a suitable recovery time at 500 K. The results suggest that the Pd and Ti-decorated biphenylene sheets are promising materials for catechol detection.

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Section: Catechol Detection In Pristine Bp Sheetmentioning

confidence: 96%

Section: Recovery Time Calculationsmentioning

confidence: 99%

Section: Catechol Detection In Tm-decorated Bp Sheetmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

Mahamiya¹,

Dewangan²,

Shukla³

et al. 2022

J. Phys. D: Appl. Phys.

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“…For example, the previous study shows small Cc adsorption energy on the pristine TM dichalcogenides (TMDCs) like MoS 2 and VSe 2 . , The TM functionalization has increased the conductivity and helped to increase the interaction of Cc. Graphene-like carbon 2D materials like gamma graphyne, hole graphyne (hGY), and biphenylene (Bp) were also predicted to be excellent Cc sensors. − The significant adsorption energy for Cc on the hGY system was due to the charge transfer between the 2p orbitals of Cc and the 3d orbitals of the decorated Sc atom on the hGY system. In the Bp system, though Ti decorations show higher sensitivity toward the Cc molecule than the Pd decorated system, the Pd + Bp system is the best due to the short recovery at 500 K.…”

Section: Introductionmentioning

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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Pristine and metal decorated biphenylene monolayer for enhanced adsorption of nitrobenzene: A DFT approach

Lakshmy

Sanyal

Kalarikkal

et al. 2023

Applied Surface Science

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Catechol sensor based on pristine and transition metal embedded holey graphyne: a first-principles density functional theory study

Cited by 18 publications

References 49 publications

Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

Remarkable enhancement in catechol sensing by the decoration of selective transition metals in biphenylene sheet: A systematic first-principles study

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

Pristine and metal decorated biphenylene monolayer for enhanced adsorption of nitrobenzene: A DFT approach

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