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<p>The intention of this study is to develop an effective material for CO<sub>2</sub> adsorption by synthesizing a zinc glutamate (ZnG) crystal at room temperature via the gel diffusion method. The crystal’s structure was investigated using X-ray diffraction (XRD), and information about its optical and thermal characteristics was obtained using diverse spectroscopic methods, photoluminescence, and thermogravimetric analysis (TGA). Molecular geometry optimization was done using density functional theory (DFT), and hydrogen interactions inside the crystal were evaluated using Hirshfeld fingerprint mapping. With a high CO<sub>2</sub>/N<sub>2</sub> selectivity of 19.62, a heat of adsorption (Qst) of 19.67&#xa0;kJ/mol, and a CO<sub>2</sub> adsorption capacity of 18.022 weight% at 273&#xa0;K, the ZnG crystal showed promise as a material for CO<sub>2</sub> capture.</p>

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Growth, structural, spectral, DFT and Hirshfeld surface analysis study of zinc based glutamic acid ligand having CO2 adsorption application

  • 期刊论文

  • 发表日期：

    2025年1月25日

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  • D. G. Arya,
  • M. G. Darsana,
  • B. R. Bijini

摘要

The intention of this study is to develop an effective material for CO2 adsorption by synthesizing a zinc glutamate (ZnG) crystal at room temperature via the gel diffusion method. The crystal’s structure was investigated using X-ray diffraction (XRD), and information about its optical and thermal characteristics was obtained using diverse spectroscopic methods, photoluminescence, and thermogravimetric analysis (TGA). Molecular geometry optimization was done using density functional theory (DFT), and hydrogen interactions inside the crystal were evaluated using Hirshfeld fingerprint mapping. With a high CO2/N2 selectivity of 19.62, a heat of adsorption (Qst) of 19.67 kJ/mol, and a CO2 adsorption capacity of 18.022 weight% at 273 K, the ZnG crystal showed promise as a material for CO2 capture.