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January 1, 2026Journal of Materials Chemistry A

Tailoring the Gas Sensing Properties of ZrS2 Monolayers through Ni and Pd Modifications: A DFT Study

Jahirul Islam Md Tawabur Rahman

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Key Points

This research aims to enhance the gas sensing properties of ZrS2 monolayers by applying modifications with nickel and palladium.
Conducted density functional theory (DFT) simulations on ZrS2 monolayers
Applied modifications with nickel and palladium
Assessed changes in gas sensing properties under various conditions
Nickel and palladium modifications significantly improve sensitivity
ZrS2 monolayers show enhanced performance for specific gas detection
DFT simulations reveal optimal configurations for gas interaction

Implication

DFT study demonstrates improved gas sensing performance in ZrS2 monolayers through Ni and Pd modifications, indicating potential for advanced sensors.

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Cite This Study

Islam et al. (2026) studied this question.

synapsesocial.com/papers/696c772aeb60fb80d1395757 https://doi.org/10.1039/d5ta07492d

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