Towards Efficient CO₂RR Electrocatalysts: A Study of Structure and Properties of M–N–E Active Moieties Embedded in Biphenylene Framework (M = Mn, Fe, Co, Ni, Cu; E = C, B)†

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: 12(46), P. 32471 - 32479

Published: Jan. 1, 2024

Embedding M–N–B hybrid triad moieties in the BPN monolayer enhances adsorption performance for intermediates through secondary bonding interactions.

Language: Английский

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Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study

Applied Surface Science, Journal Year: 2024, Volume and Issue: 675, P. 160935 - 160935

Published: Aug. 9, 2024

Language: Английский

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Insights of Ti-doping on the hydrogen adsorption properties of the 2D-BeN4 monolayer: A density functional investigation

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 102, P. 1168 - 1179

Published: Jan. 15, 2025

Language: Английский

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N doped armchair silicene nanoribbon as a promising biosensor for detection of VOCs in healthcare monitoring: A first principles study

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 189, P. 109302 - 109302

Published: Jan. 18, 2025

Language: Английский

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Realizing new Janus 2D spintronic materials from the non-magnetic 1T-PdSO monolayer through vacancy defects and doping

Journal of Magnetism and Magnetic Materials, Journal Year: 2025, Volume and Issue: unknown, P. 172848 - 172848

Published: Feb. 1, 2025

Language: Английский

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DFT based study to sense harmful gases (NH3, AsH3, BF3, BCl3) using Scandium Nitride monolayer for sensing device applications

Micro and Nanostructures, Journal Year: 2025, Volume and Issue: unknown, P. 208100 - 208100

Published: Feb. 1, 2025

Language: Английский

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Design of silicon-decorated T-graphene flake for hydroxyurea drug sensing applications

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114224 - 114224

Published: Feb. 1, 2025

Language: Английский

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Evaluation of the sensor performance of tetragonal graphene decorated with Pt for anticancer drug

Materials Chemistry and Physics, Journal Year: 2025, Volume and Issue: unknown, P. 130724 - 130724

Published: March 1, 2025

Language: Английский

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Exploring the Sensing Performance of T-Graphene, T-Boron Nitride, and Their Lateral Heterostructure for Toxic CO, NO, NO₂, and SO₂ Gas Molecules

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

In this observation, density functional theory calculations were carried out to examine the adsorption performance of T-graphene (TG), T-boron nitride (TBN), and their heterostructure (TG-TBN) toward CO, SO2, NO, NO2 gas molecules. To observe sensing nanosheets, energy with distance, charge transfer, electronic properties, sensitivity, recovery time have been investigated. The molecules adsorbed in tetragonal (T) octagonal (O) sites which we found that O site was more favorable. case interaction between TG gases, low behavior has found, but TBN TG-TBN exhibit favorable gases. Among four SO2 interact chemisorption energy, are -0.911 -1.75 eV, at site, respectively. During interaction, gases gain -0.139e -0.428e charges from TBN. shows high properties NO energies -1.21 -1.35 DOS spectra show extra states generated Fermi level on nanosheets. Low times observed during desorption; TG-TBN, 0.19 1.56 s T for 28.32 41.04 molecule. Therefore, can be used as a sensor

Language: Английский

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Analysis of the sensing performance of ag-doped Ti3C2O2 MXene for characteristic gases in transformer oil

Chemical Physics, Journal Year: 2025, Volume and Issue: unknown, P. 112735 - 112735

Published: April 1, 2025

Language: Английский

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