On the potentiality of pristine and Pt-decorated Ga12N12 nanocages toward sensing phosgene, diphosgene, and phosgene oxime molecules: insights from DFT approach

Funding Sponsor

King Saud University

Author's Department

Chemistry Department

Fifth Author's Department

Chemistry Department

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https://doi.org/10.1016/j.poly.2025.117756

All Authors

Mahmoud A.A. Ibrahim Manar H.A. Hamad Mohammed N.I. Shehata Shahzeb Khan Tamer Shoeib Stève Jonathan Koyambo-Konzapa Ahmed Rady

Document Type

Research Article

Publication Title

Polyhedron

Publication Date

11-1-2025

doi

10.1016/j.poly.2025.117756

Abstract

Nanomaterials have played a pivotal role in the sustainability of the environment by sensing the toxic compounds that have a detrimental effect on human life. Accordingly, the potentiality of the pristine and Pt-decorated Ga12N12 nanocages toward sensing phosgene (P), diphosgene (DP), and phosgene oxime (PO) molecules was investigated with the implementation of various DFT computations. Upon the energetic quantities, the Pt@Ga12N12 nanocage exhibited higher adsorption/interaction energies toward the P/DP/PO molecules, compared to the pristine Ga12N12 one, with values up to −34.84/−43.67 and −17.21/−20.18 kcal/mol, respectively. A closer look at the symmetry-adapted perturbation theory findings demonstrated that the electrostatic and induction forces showed the most outstanding contributions in stabilizing the inspected complexes. The partially covalent nature of the investigated complexes was ensured via the noncovalent interaction index and the quantum theory of atoms in molecules analyses. Alterations in the molecular orbital distributions and global reactivity descriptors of the studied nanocages demonstrated the occurrence of the adsorption process. The crucial role of Pt-decoration in sensing the investigated molecules was highlighted via the escalation of the negativity of the obtained thermodynamic parameters of the investigated complexes. Further peaks were discerned in the density of state plots of the studied nanocages after the adsorption process, affirming the sensitivity of the Ga12N12 and Pt@Ga12N12 nanocages toward P/DP/PO molecules. These outcomes will shed light on the prospective utility of pristine and decorated Ga12N12 nanocages as profound sensing materials for toxic molecules.

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