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Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = −2 − +3) ions

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A Correction to this article was published on 03 December 2019

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Abstract

Al17 clusters exhibit apparent changes in curvature, which resemble macroscopic metal tips. Here, we show, using the density functional theory method, how surface charges of Al17q (q = −2  to +3) ions affect the adsorption and dissociation behavior of HCl molecules. Geometries, adsorption energies, vibrational frequencies, Mulliken population analysis and transition states of (Al17HCl)q (q = −2  to +3) adsorption complexes were studied. The results revealed that HCl molecules tend to locate on tip sites of the Al17q (q = −2  to  +3) ions. Anionic adsorption complexes are prone to H affinity adsorption, whereas cationic adsorption complexes favor Cl-affinity adsorptions. These adsorption behaviors look quite like macroscopic tip effects. H–Cl bonds of the adsorption complexes weaken with an increase in either positive or negative charge. Dissociation barriers of the H–Cl bonds exhibit binding energies that are 2 orders of magnitude smaller than those of an isolated HCl molecule. Considering adsorption energies and dissociation barriers comprehensively, HCl molecules should dissociate spontaneously for all the models considered. Generally, the more negative charges the clusters carry, the more energy the reaction will release.

Dissociation barriers of the H–Cl bonds in Al17q (q = −2 − +3) cluster ions exhibit energy barriers ~2 orders of magnitude smaller than isolated HCI molecules

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Change history

  • 03 December 2019

    The original version of this article unfortunately contained a mistake. “Southwest Minzu Nationalities” in affiliation 1 should be “Southwest Minzu University”.

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Acknowledgments

We are grateful to the reviewers for their valuable suggestions on improving our paper. The authors acknowledge grant from the Fundamental Research Fund for the Central Universities, Southwest University for Nationalities, China under Grant number 2017NZYQN44.

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Authors and Affiliations

  1. College of Electrical and Information Engineering and Key Laboratory of Information Materials of Sichuan Provincial Universities, Southwest Minzu Nationalities, Chengdu, 610041, People’s Republic of China

    Yiliang Liu, Yawen Hua, Anying Yan & Shuang Wu

  2. Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, 621907, People’s Republic of China

    Jun Chen

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Liu, Y., Hua, Y., Yan, A. et al. Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = −2 − +3) ions. J Mol Model 25, 214 (2019). https://doi.org/10.1007/s00894-019-4099-z

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