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, Год журнала: 2024, Номер 12(46), С. 32471 - 32479

Опубликована: Янв. 1, 2024

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

Язык: Английский

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

Applied Surface Science, Год журнала: 2024, Номер 675, С. 160935 - 160935

Опубликована: Авг. 9, 2024

Язык: 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, Год журнала: 2025, Номер 102, С. 1168 - 1179

Опубликована: Янв. 15, 2025

Язык: 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, Год журнала: 2025, Номер 189, С. 109302 - 109302

Опубликована: Янв. 18, 2025

Язык: 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, Год журнала: 2025, Номер unknown, С. 172848 - 172848

Опубликована: Фев. 1, 2025

Язык: 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, Год журнала: 2025, Номер unknown, С. 208100 - 208100

Опубликована: Фев. 1, 2025

Язык: Английский

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

Inorganic Chemistry Communications, Год журнала: 2025, Номер unknown, С. 114224 - 114224

Опубликована: Фев. 1, 2025

Язык: Английский

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

Materials Chemistry and Physics, Год журнала: 2025, Номер unknown, С. 130724 - 130724

Опубликована: Март 1, 2025

Язык: 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, Год журнала: 2025, Номер unknown

Опубликована: Март 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

Язык: Английский

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

Chemical Physics, Год журнала: 2025, Номер unknown, С. 112735 - 112735

Опубликована: Апрель 1, 2025

Язык: Английский

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