DFT insights into the sensitivity of pure and TM-doped Be12O12 nanocages (TM = Cr and Fe) toward hydrides of group V elements (XH3; X = N, P, and As)

Funding Sponsor

King Saud University

Author's Department

Chemistry Department

Fifth Author's Department

Chemistry Department

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https://doi.org/10.1007/s11051-025-06416-w

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

Journal of Nanoparticle Research

Publication Date

8-1-2025

doi

10.1007/s11051-025-06416-w

Abstract

The potency of pure and transition metal (TM)–doped Be12O12 nanocages (TM = Cr and Fe) toward the adsorption of XH3 gases (X = N, P, and As) was minutely studied through different DFT computations. Upon the obtained energetic findings, the TM doping significantly escalated the efficacy of the investigated nanocage toward sensing XH3 toxic molecules. From the energetic affirmations, the most appreciable negative adsorption and interaction energies were observed within the XH3∙∙∙CrBe11O12 complexes with values up to −35.85 and −36.47 kcal/mol, respectively. The interpretations of the symmetry-adapted perturbation theory pointed out that the electrostatic force was regarded as the prevalent contribution in the adsorption process within the XH3∙∙∙Be12O12 and ∙∙∙TMBe11O12 complexes. An extensive investigation of the noncovalent interaction index and the quantum theory of atoms in molecules analyses pinpointed the partially covalent nature of the interactions within the XH3∙∙∙Be12O12 and ∙∙∙TMBe11O12 complexes. The observable alterations in the molecular orbitals distributions and global reactivity descriptors of the Be12O12 and TMBe11O12 nanocages after the complexation ensured the occurrence of the scouted adsorption process. In light of the calculated thermodynamic parameters, the XH3∙∙∙TMBe11O12 complexes were noticed with more negative values compared to the XH3∙∙∙Be12O12 ones, affirming the effect of doping in enhancing the sensitivity of the nanocage. The outcomes of this study will provide a durable ground for the experimentalists to gain a comprehensive grasp of the efficacy of the Be12O12 and TMBe11O12 nanocages in sensing toxic molecules, particularly XH3 toxic molecules.

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