Adsorption Features of Toxic Pnictogen Hydrides over Pristine and C/Be-Doped Borophene Nanosheets as Potential Sensors: A DFT Investigation

Funding Sponsor

King Saud University

Author's Department

Chemistry Department

Fifth Author's Department

Chemistry Department

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https://doi.org/10.1002/slct.202500467

All Authors

Mahmoud A.A. Ibrahim Amna H.M. Mahmoud Gamal A.H. Mekhemer Mohamed A. El-Tayeb Tamer Shoeib Shahzeb Khan

Document Type

Research Article

Publication Title

Chemistryselect

Publication Date

6-25-2025

doi

10.1002/slct.202500467

Abstract

Density functional theory methods were applied to examine the potential of β12 nanosheet as a sensor toward the toxic pnictogen hydrides (XH3; X = N, P, and As). Geometry relaxation computations were performed for all XH3∙∙∙β12 complexes at different adsorption sites, followed by adsorption energy (Eads) calculations. The energetic manifestations demonstrated that β12 showed a desirable sensitivity toward AsH3 with the most significant Eads (−4.68 kcal/mol). However, the sensing amplitude of β12 decreased as the atomic size of the pnictogen atom decreased, with Eads values of −4.24 and −3.69 kcal/mol for PH3∙∙∙ and NH3∙∙∙T1@β12 complexes, respectively. From FMO results, EHOMO, ELUMO, and Egap values for the pristine β12 were altered following the adsorption process. Based on Bader charge transfer analysis, β12 exhibited an electron-accepting character during the adsorption process of NH3, PH3, and AsH3 molecules, supported by negative Qt values of −0.0029, −0.0085, and −0.0069 e, respectively. Interestingly, the effect of the doping process on the potential of β12 to detect XH3 molecules was evaluated using carbon- and beryllium-dopants. The adsorption findings demonstrated that the doping process enhanced the sensing potential of β12 toward XH3 molecules. The current results offer a fundamental basis for investigating the application of β12 as a promising sensing material.

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