Computational study reveals the adsorption mechanisms of arsenic pollutants onto alkaline earth oxide nanocages, highlighting their potential for environmental remediation.
In this work, adsorptions of As2, As4, and AsH3 molecules on the M12O12 (M = Be, Mg, Ca) nanocages were inspected at the D3-LC-ωPBE/6–311G(d,p) level of theory. Energetic and thermochemical parameters of the adsorption reaction were calculated. The interactions between two fragments were analyzed using energy decomposition analysis (EDA). Molecular electrostatic potential (MEP) surfaces were considered to explore interactions between two fragments. Electronic spatial extent (ESE) and molecular orbital analyses of these systems were presented. Charge transfer between nanocages and molecules was exemplified using charge decomposition analysis (CDA). TAIM and Mayer bond order results were used to explore the interaction between fragments.
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Aeiini et al. (2026) studied this question.
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