{"title":"Enhancing hydrogen sulphide removal efficiency: A DFT study on selected functionalized graphene-based materials","authors":"Toyese Oyegoke , Adnan Aliyu , Maryann I. Uzochuwu , Yahweh Hassan","doi":"10.1016/j.cartre.2024.100362","DOIUrl":null,"url":null,"abstract":"<div><p>In response to the escalating demand for cleaner energy sources, this study investigates the potential of carefully selected functionalized graphene-based materials for enhancing hydrogen sulphide (H<sub>2</sub>S) removal in fuel streams, utilizing semi-empirical and density functional theory (DFT) calculations for molecular-level insights. A particular focus is placed on aliphatic methyl (-CH), alcohol (-COH), carboxylate (-COO), carbonyl (-CO), and acid (-COOH) -functionalized graphene, aiming to bridge gaps between desulphurization methods and graphene applications, specifically targeting H<sub>2</sub>S removal. Through extensive computational analyses, the research unravels the intricate interactions between chosen functionalized graphene materials and sulfur compounds like H<sub>2</sub>S, emphasizing mechanisms contributing to improved desulphurization efficiency. Our study's analysis highlights the superior performance of carboxylate (-COO)-functionalized graphene, mainly through dissociative adsorption mechanisms. The study systematically evaluates the influence of selected functional groups on adsorption activity, emphasizing the significance of dissociation. Overall, this research advances desulphurization strategies and underscores the potential of functionalized graphene in sustainable energy solutions.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000439/pdfft?md5=6abc0f172c7b391a603bca7fe8906b27&pid=1-s2.0-S2667056924000439-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Carbon Trends","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2667056924000439","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
In response to the escalating demand for cleaner energy sources, this study investigates the potential of carefully selected functionalized graphene-based materials for enhancing hydrogen sulphide (H2S) removal in fuel streams, utilizing semi-empirical and density functional theory (DFT) calculations for molecular-level insights. A particular focus is placed on aliphatic methyl (-CH), alcohol (-COH), carboxylate (-COO), carbonyl (-CO), and acid (-COOH) -functionalized graphene, aiming to bridge gaps between desulphurization methods and graphene applications, specifically targeting H2S removal. Through extensive computational analyses, the research unravels the intricate interactions between chosen functionalized graphene materials and sulfur compounds like H2S, emphasizing mechanisms contributing to improved desulphurization efficiency. Our study's analysis highlights the superior performance of carboxylate (-COO)-functionalized graphene, mainly through dissociative adsorption mechanisms. The study systematically evaluates the influence of selected functional groups on adsorption activity, emphasizing the significance of dissociation. Overall, this research advances desulphurization strategies and underscores the potential of functionalized graphene in sustainable energy solutions.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
