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

Highly sensitivity of nitrobenzene on the ZnO monolayer and the role of strain engineering

Applied Surface Science, Journal Year: 2024, Volume and Issue: unknown, P. 161280 - 161280

Published: Sept. 1, 2024

Language: Английский