{"title":"Selectivity of carbon dioxide and nitrogen capture on monolayer and bilayer Janus MoSSe: a first principles study","authors":"Huei-Ru Fuh, Jen-Yu Bau, Ching-Ray Chang","doi":"10.1007/s10853-025-10677-0","DOIUrl":null,"url":null,"abstract":"<div><p>The Janus MoSSe monolayer has garnered significant attention due to its asymmetry structure and its ability to enhance out-of-plane piezoelectricity. As a two-dimensional transition metal dichalcogenide (TMD) material, MoSSe exhibits a notable sensitivity to gases, attributed to its unique structural composition, which enables specific interactions between the substrate and gas molecules. We investigate the interaction between CO<sub>2</sub>, N<sub>2</sub>, and the Janus MoSSe using density functional theory. The adsorption performance of pristine, defective and O-doped MoSSe is analyzed and compared. Additionally, the defective MoSSe shows higher adsorption energy than its pristine counterpart, accompanied by a reduced gas-to-surface distance. Variations in the state and charge transfer of electrons between bilayer MoSSe, N<sub>2</sub>, and CO<sub>2</sub> are also discussed to understand the mechanisms of gas adsorption.</p></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 8","pages":"3815 - 3829"},"PeriodicalIF":3.9000,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s10853-025-10677-0","RegionNum":3,"RegionCategory":"材料科学","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
The Janus MoSSe monolayer has garnered significant attention due to its asymmetry structure and its ability to enhance out-of-plane piezoelectricity. As a two-dimensional transition metal dichalcogenide (TMD) material, MoSSe exhibits a notable sensitivity to gases, attributed to its unique structural composition, which enables specific interactions between the substrate and gas molecules. We investigate the interaction between CO2, N2, and the Janus MoSSe using density functional theory. The adsorption performance of pristine, defective and O-doped MoSSe is analyzed and compared. Additionally, the defective MoSSe shows higher adsorption energy than its pristine counterpart, accompanied by a reduced gas-to-surface distance. Variations in the state and charge transfer of electrons between bilayer MoSSe, N2, and CO2 are also discussed to understand the mechanisms of gas adsorption.
期刊介绍：
The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.
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