{"title":"Growth, structural, spectral, DFT and Hirshfeld surface analysis study of zinc based glutamic acid ligand having CO2 adsorption application","authors":"D. G. Arya, M. G. Darsana, B. R. Bijini","doi":"10.1007/s10450-025-00595-7","DOIUrl":null,"url":null,"abstract":"<div><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 kJ/mol, and a CO<sub>2</sub> adsorption capacity of 18.022 weight% at 273 K, the ZnG crystal showed promise as a material for CO<sub>2</sub> capture.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 2","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Adsorption","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10450-025-00595-7","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
期刊介绍：
The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news.
Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design.
Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.
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