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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

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I. M. Syed

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Preprint Sep 2026

Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory

This study examines phosgene (COCl2) adsorption on pristine and noble metal-doped (Ag, Au, Pd, Pt) B12N12 nanocages using dispersion-corrected density functional theory [B3LYP-D3(BJ)]. Boron-site substitution narrows the HOMO-LUMO gap far more than nitrogen-site substitution (69-82% vs 41-67%) and was adopted throughou...

Shahariar Chowdhury, M. Matin, Samiran Bhattacharjee et al. · 0 citations

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