{"title":"小型银铜团簇对 C2H4 吸附的第一性原理研究","authors":"Weiyin Li, Ruiyong Shang, Hao Feng","doi":"10.1016/j.mtcomm.2024.110279","DOIUrl":null,"url":null,"abstract":"The adsorption behaviors of the CH molecule on the surface of the 7-atom Ag-Cu clusters are systematically investigated based on generalized gradient approximate density functional theory. The top site adsorption of CH on the Ag cluster is physical adsorption, and the top site adsorption on the other clusters is chemical adsorption. The bridge site adsorption of CH on Ag and Cu clusters is physical adsorption, while the chemical adsorption of CH on the other clusters undergoes the transformation from the bridge site to the top site adsorption on the Cu atoms. In particular, the original structures of AgCu and AgCu clusters deformed significantly when CH was adsorbed on their bridge sites. The adsorption of CH on the bridge site of the AgCu cluster is more stable than that on the top site, and the adsorption of CH on the top site of the remainder clusters is more stable than that on the bridge site. Overall, the AgCu cluster is the most stable for CH adsorption configuration among all the studied clusters.","PeriodicalId":18477,"journal":{"name":"Materials Today Communications","volume":"34 1","pages":""},"PeriodicalIF":3.7000,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles study of the C2H4 adsorption on the small Ag-Cu clusters\",\"authors\":\"Weiyin Li, Ruiyong Shang, Hao Feng\",\"doi\":\"10.1016/j.mtcomm.2024.110279\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The adsorption behaviors of the CH molecule on the surface of the 7-atom Ag-Cu clusters are systematically investigated based on generalized gradient approximate density functional theory. The top site adsorption of CH on the Ag cluster is physical adsorption, and the top site adsorption on the other clusters is chemical adsorption. The bridge site adsorption of CH on Ag and Cu clusters is physical adsorption, while the chemical adsorption of CH on the other clusters undergoes the transformation from the bridge site to the top site adsorption on the Cu atoms. In particular, the original structures of AgCu and AgCu clusters deformed significantly when CH was adsorbed on their bridge sites. The adsorption of CH on the bridge site of the AgCu cluster is more stable than that on the top site, and the adsorption of CH on the top site of the remainder clusters is more stable than that on the bridge site. Overall, the AgCu cluster is the most stable for CH adsorption configuration among all the studied clusters.\",\"PeriodicalId\":18477,\"journal\":{\"name\":\"Materials Today Communications\",\"volume\":\"34 1\",\"pages\":\"\"},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-08-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Today Communications\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1016/j.mtcomm.2024.110279\",\"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}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Today Communications","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1016/j.mtcomm.2024.110279","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}
First-principles study of the C2H4 adsorption on the small Ag-Cu clusters
The adsorption behaviors of the CH molecule on the surface of the 7-atom Ag-Cu clusters are systematically investigated based on generalized gradient approximate density functional theory. The top site adsorption of CH on the Ag cluster is physical adsorption, and the top site adsorption on the other clusters is chemical adsorption. The bridge site adsorption of CH on Ag and Cu clusters is physical adsorption, while the chemical adsorption of CH on the other clusters undergoes the transformation from the bridge site to the top site adsorption on the Cu atoms. In particular, the original structures of AgCu and AgCu clusters deformed significantly when CH was adsorbed on their bridge sites. The adsorption of CH on the bridge site of the AgCu cluster is more stable than that on the top site, and the adsorption of CH on the top site of the remainder clusters is more stable than that on the bridge site. Overall, the AgCu cluster is the most stable for CH adsorption configuration among all the studied clusters.
期刊介绍：
Materials Today Communications is a primary research journal covering all areas of materials science. The journal offers the materials community an innovative, efficient and flexible route for the publication of original research which has not found the right home on first submission.
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