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

Lakshmy, Seetha; Sanyal, Gopal; Kalarikkal, Nandakumar; Chakraborty, Brahmananda

doi:10.1016/j.apsusc.2022.155995

Cited by 29 publications

(14 citation statements)

References 52 publications

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“…We find in Figure 1a that pristine biphenylene exhibits a Pmmm symmetry after structural relaxation. The optimized lattice constants are a = 3.76 Å and b = 4.52 Å, which are all well consistent with previous investigations, 9,30 validating the reliability of our computation methods. As shown in Figure 1b, we find that pristine biphenylene is a metal and has an n-type Dirac cone (0.64 eV above the Fermi energy level) in the Y−G interval.…”

Section: Structures Stability and Formation Of Defectivesupporting

confidence: 89%

Defective Biphenylene as High-Efficiency Hydrogen Evolution Catalysts

Luo,

He,

Ding

et al. 2023

Inorg. Chem.

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Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of −0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of −3.08 A cm −2 , also surpassing that of Pt. Furthermore, we find the preference for the Volmer−Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production.

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Section: Structures Stability and Formation Of Defectivesupporting

confidence: 89%

Defective Biphenylene as High-Efficiency Hydrogen Evolution Catalysts

Luo,

He,

Ding

et al. 2023

Inorg. Chem.

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“…The negative charge transfer represents the electron gain by the CO molecule compared to a neutral state. 54 Here, we filtrated out six candidates which demonstrate significant charge transfer to CO, Δ q ≤ −0.15e − , including Y@Hf 4 C 3 O 2 , Y@Zr 3 C 2 O 2 , Y@Ti 2 CO 2 , Y@Zr 4 C 3 O 2 , Sc@Zr 3 C 2 O 2 , and Sc@Zr 4 C 3 O 2 .…”

Section: Resultsmentioning

confidence: 99%

“…The PBE with D3 correction has been robustly applied in many MXenes and other gas sensor studies. [54][55][56][57][58][59] Spin polarization was applied during DFT calculations. The Monkhorst-Pack k-point mesh 5 Â 5 Â 1 was used for geometry and lattice parameter optimization and 13 Â 13 Â 1 for electronic structure calculations.…”

Section: Density Functional Theorymentioning

confidence: 99%

Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory

Boonpalit,

Kinchagawat,

Prommin

et al. 2023

Phys. Chem. Chem. Phys.

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“…Many studies employing 2D materials as electrode materials have been reported to determine organic toxicants from the atmosphere, such as Cc, nitrobenzene, volatile organic compounds, etc. 14,15 For instance, Huang et al 16 synthesized a layered WS 2 -graphene nanocomposite (NC) as an electrochemical platform for the selective detection of Cc from the environmental water samples with excellent recovery. They found that the outstanding electrochemical performance of the NC is due to the composite structure and superconductivity.…”

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

Cited by 29 publications

References 52 publications

Defective Biphenylene as High-Efficiency Hydrogen Evolution Catalysts

Defective Biphenylene as High-Efficiency Hydrogen Evolution Catalysts

Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory

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

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