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Research Article under-review

First-Principles Investigation of Fe-Doped Graphyne as VOCs Sensor: U pon Adsorption of Formaldehyde, Acetone and Benzene

Yukun Han, Wanying He, Xiaojie Zhang

Fe-doped graphyne (Fe-GY) is a promising 2D carbon platform for chemiresistive gas sensing because transition-metal dopants can introduce chemically active sites while the conjugated carbon network pr...

Theoretical Chemistry Accounts 2026-04-21 rs-9473170
VOCs Gas detection Gas sensor Adsorption First-principles Fe-doped graphyne
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