Theoretical study on the adsorption ability of (ZnO) 6 cluster for dimethylmercury removal and the influences of the sup
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Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process Thi Thu Ha Nguyen1 · Minh Cam Le1 · Zhong‑Tao Jiang2 · Ngoc Ha Nguyen1 Received: 10 March 2020 / Revised: 31 July 2020 / Accepted: 1 August 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this work a number of computational methods have been applied to study the adsorption of dimethylmercury (DMM) on the (ZnO)6 cluster and the influences of the supports (MgO, SBA-15) and external ions (Cl−, OH−) on the adsorption process: the energy and electronic properties were calculated using Geometry, Frequency, Noncovalent, eXtended Tight Binding method; global minimum was found by using the Artificial Bee Colony algorithm; the Growing String Method was used to scan the potential energy surface to determine the transition states, and the stability of the adsorption products was investigated via molecular dynamic simulations. The calculated results show that the interaction between (ZnO)6 and DMM are both kinetically and thermodynamically favorable. The strong chemisorption of DMM on the (ZnO)6/MgO and (ZnO)6/ SBA-15 is the consequence of the interaction between (ZnO)6 cluster and the supports. The higher adsorption affinity toward DMM of (ZnO)6/MgO, compared to (ZnO)6/SBA-15, is due to the synergistic effect of MgO with (ZnO)6. However, in the OH− ion environment, (ZnO)6/SBA-15, reversely, seemed to be a better adsorbent for DMM molecules.
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10450-020-00252-1) contains supplementary material, which is available to authorized users. Extended author information available on the last page of the article
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Adsorption
Keywords GFN-xTB · ABCluster · Zinc oxide · Adsorption · Mercury
1 Introduction Zinc oxide (ZnO) has been extensively investigated due to its favorable properties such as chemical and thermal stability, good transparency, large direct band gap, high electron mobility, and of its extensive important applications in electronic devices, catalysis, gas sensors, and solar cells (Kołodziejczak-Radzimska and Jesionowski 2014). In the past few decades, ZnO nanomaterials have been successfully synthesized in different sizes and shapes (Wang et al. 2010; Hasnidawani et al. 2016; Mahamuni et al. 2019). At nanoscale, zinc oxide possesses a large surface area which improves its adsorption ability. Recently, various studies have shown that ZnO nanomaterial is a potential adsorbent for heavy metals (Sharma et al. 2019; Le et al. 2019; Sheela et al. 2012; Mahdavi et al. 2015). The adsorption capacity of ZnO nanoparticles for metal ions have been shown to be higher than traditional activated carbon and other nanomaterials (Mahdavi et al. 2015; Gupta and Nayak 2012; Debnath and Ghosh 2011). Theoretically, many projects have been carried out to study the adsorption of small gas molecules on the surface of zi
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