Theoretical Study of a Transition Metal-Modified B₁₂N₁₂ Nanocage for COCl₂ Detection: Advances toward High-Sensitivity Materials for Phosgene Sensing.

ABSTRACT: Phosgene gas (COCl₂) is highly toxic and poses severe risks to human health and the environment. Its release can contaminate soil and water, disrupt ecosystems, and contribute to air pollution. This study employs density functional theory and time-dependent density functional theory calculations to explore the potential of pure and B₁₂N₁₂ nanocages modified with transition metals for phosgene detection. First-row transition metals (TM = Sc-Zn) were incorporated into the nanocages via five configurations: doped (TMB₁₁N₁₂ and B₁₂N₁₁TM), decorated (TM@b₆₄ and TM@b₆₆), and encapsulated (TM@B₁₂N₁₂). Geometric, electronic, and optical properties, charges, and adsorption energi

SUBMITTER: de Sousa Sousa N 

PROVIDER: S-EPMC11948460 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature