Unveiling the gas sensing and capture potential of the 2D Cu2N monolayer via first-principles study

Abstract

This study employs first-principles calculations to explore the gas sensing and capture capabilities of the Cu₂N monolayer for eight gas molecules. Results reveal that Cu₂N exhibits moderate-to-weak physisorption for non-toxic gases (−0.34 to −0.85 eV), enabling room-temperature recovery for N₂ and CO₂, while showing strong chemisorption for toxic gases (−1.34 to −2.26 eV). The intrinsic magnetism of Cu₂N is significantly modulated upon gas adsorption, enhancing electronic interactions. Reversible sensing/capture of NO, H₂S, SO₂, and CO is achievable via thermal regulation, whereas NO₂ adsorption is irreversible. These findings highlight Cu₂N's potential for tunable gas detection and removal applications.