{"title":"Theoretical study of gas-sensitive properties of O+Pd13 clusters","authors":"Wenli Xie , Bin Cui , Desheng Liu","doi":"10.1016/j.susc.2025.122723","DOIUrl":null,"url":null,"abstract":"<div><div>The availability of sensitive and effective materials for the detection and separation of mixed gases is essential for the development of molecular gas-sensitive elements. In this study, the structural stability of five colorless and odorless gase molecules (H<sub>2</sub>, O<sub>2</sub>, N<sub>2</sub>, NO, and CO) adsorbed on O+Pd<sub>13</sub>, an oxygen-loaded cluster, was investigated through determinations of their electronic structure and kinetic stability. The results demonstrate that the changes which occur in the large surface-to-body ratio and porous microstructure of the O+Pd<sub>13</sub> cluster upon adsorption of the small gas molecules make it a suitable candidate for use as a nano-gas-sensitive material.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"756 ","pages":"Article 122723"},"PeriodicalIF":2.1000,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602825000305","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
The availability of sensitive and effective materials for the detection and separation of mixed gases is essential for the development of molecular gas-sensitive elements. In this study, the structural stability of five colorless and odorless gase molecules (H2, O2, N2, NO, and CO) adsorbed on O+Pd13, an oxygen-loaded cluster, was investigated through determinations of their electronic structure and kinetic stability. The results demonstrate that the changes which occur in the large surface-to-body ratio and porous microstructure of the O+Pd13 cluster upon adsorption of the small gas molecules make it a suitable candidate for use as a nano-gas-sensitive material.
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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