Transition Metal-Decorated Biphenylene Sheet for Dioxin Detection: A First-Principles Investigation

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: May 5, 2025

Detecting highly toxic environmental pollutants, such as 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), is crucial for safety. However, current sensors often lack the necessary sensitivity and efficiency rapid detection reusability. In this study, we explore potential of biphenylene (BPh), a 2D carbon allotrope, TCDD by using density functional theory (DFT). To enhance performance BPh monolayers, introduced metal decoration Sc, Co, Pd. Our analysis includes geometric structure, adsorption energy, partial states (PDOS), charge transfer mechanisms, work function evaluation. The results reveal that while weakly adsorbs onto pristine BPh, significantly improves strength enhancing between monolayer, leading to stronger orbital hybridization more stable configurations. Co-decorated system exhibits highest energy at -1.95 eV, followed Pd (-1.77 eV) Sc (-1.48 eV), with Co systems showing strong interactions but limited reusability due prolonged desorption times. contrast, Sc-decorated monolayer balances efficient desorption, making it most practical candidate sensing applications. recovery time 500 K was calculated be 1.59 s, under UV light, reduced 89.2 ms, indicating optimal efficiency. These findings suggest monolayers hold promise developing practical, reusable detection, providing both high

Language: Английский

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ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1235, P. 114580 - 114580

Published: March 29, 2024

Language: Английский

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Unveiling a New 2D Semiconductor: Biphenylene-Based InN

ACS Omega, Journal Year: 2024, Volume and Issue: 9(26), P. 28879 - 28887

Published: June 24, 2024

The two-dimensional (2D) materials class earned a boost in 2021 with biphenylene synthesis, which is structurally formed by the fusion of four-, six-, and eight-membered carbon rings, usually named 4-6-8-biphenylene network (BPN). This research proposes detailed study electronic, structural, dynamic, mechanical properties to demonstrate potential novel biphenylene-like indium nitride (BPN-InN) via density functional theory molecular dynamics simulations. BPN-InN has direct band gap energy transition 2.02 eV, making it promising for optoelectronic applications. structure exhibits maximum minimum Young modulus 22.716 22.063 N/m, Poisson ratio 0.018 -0.008, Shear 11.448 10.860 respectively. To understand behavior when subjected deformations, biaxial uniaxial strains armchair zigzag directions from -8 8% were applied, achieving modulation 1.36 eV over tensile deformations. Our findings are expected motivate both theorists experimentalists obtain these new 2D inorganic that exhibit semiconductor properties.

Language: Английский

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Enhancing biphenylene sensitivity for BF3 detection via nitrogen Doping: A DFT study

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 114865 - 114865

Published: Sept. 1, 2024

Language: Английский

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Ag decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 51, P. 104744 - 104744

Published: July 17, 2024

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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