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Capture of acidic gas molecules in metallic nanopillar array surfaces

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Abstract

To effectively capture the acidic fluid molecules in industrial exhaust, this study employed molecular dynamics to simulate the dynamic adsorption behavior of a mixture of carbon monoxide (CO), carbon dioxide (CO2), hydrogen sulfide (H2S), and water (H2O) molecules in gold (Au) nanoslits. We systematically examined the self-diffusion coefficient (DZ), average adsorption energy (Ea,av), and static adsorption amount (Nsa) of individual ingredients and a mixture of the adsorbates under various temperatures (T), concentrations (c), and array slit widths (d). The simulation results indicate that Au(110) has better capture capabilities with regard to H2O and H2S, followed by CO2 and then finally CO. Among the various slit structures, the design of array structures with slit widths 8.15 × 5.76 Å (case C) resulted in the highest average adsorption energy and static adsorption amount for all of the adsorbates. This is due to the fact that an appropriate slit width can increase the self-diffusion coefficient of the gas molecule and provide more stable adsorption sites to capture the adsorbates. Compared to the smooth surface structure, the nanopillar array structures significantly increased the self-diffusion coefficients and the adsorption energy of specific molecules. The comprehensive molecular model is helpful to predict atomistic-level adsorption behaviors for acidic gas molecules.

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Funding

This research was funded by the Ministry of Science and Technology, R.O.C. under grants MOST 108–2221-E-224-034, MOST 109-2221-E-035-001-MY2 and MOST 108–2622-E-224-016-CC3.

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Authors and Affiliations

  1. Department of Greenergy, National University of Tainan, Tainan, 70005, Taiwan

    Jenn-Kun Kuo

  2. Bachelor’s Program in Precision System Design, Feng Chia University, Taichung, 40724, Taiwan

    Yu-Ting Tsai

  3. Department of Mechanical Engineering, National Yunlin University of Science and Technology, Douliu, Yunlin, 64002, Taiwan

    Pei-Hsing Huang & Jheng-Yu Luo

Authors
  1. Jenn-Kun Kuo
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  2. Yu-Ting Tsai
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  3. Pei-Hsing Huang
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  4. Jheng-Yu Luo
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Contributions

Jenn-Kun Kuo: conceptualization, formal analysis, writing. Yu-Ting Tsai: review, drawing, and Editing. Pei-Hsing Huang: supervision and writing. Jheng-Yu Luo: Investigation.

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Correspondence to Pei-Hsing Huang.

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Highlights

► Dynamic adsorption behavior of acidic gas mixtures (H2S, H2O, CO2, and CO) on various types of Au(110) surfaces was investigated using MD simulations.

► The simulations of H2S/H2O/CO2/CO mixtures revealed strong hydrated interactions between H2O/H2S resulting in H2O/H2S can be firmly adsorbed on Au surfaces, forming the first and second monolayers. And then, interactions of mutual tractions between H2S/H2O and CO2/CO can further capture free CO2/CO to cover the outermost layer of H2S/H2O.

► The columnar array structures with a slit width ≧ 5.76 Å allow H2S/H2O/CO2/CO mixtures diffusing into the slits and provide more stable adsorption sites (i.e., with a higher adsorption energy).

► Slit structures presented a level of static adsorption that was 5 to 15% higher than that of smooth surface structure.

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Kuo, JK., Tsai, YT., Huang, PH. et al. Capture of acidic gas molecules in metallic nanopillar array surfaces. J Mol Model 27, 139 (2021). https://doi.org/10.1007/s00894-021-04728-x

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  • DOI: https://doi.org/10.1007/s00894-021-04728-x

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