{"title":"High-throughput thiophene adsorption calculations on bimetallic surfaces","authors":"Soleil Chapman, Innis Michael, Walter Malone","doi":"10.1016/j.cdc.2024.101155","DOIUrl":null,"url":null,"abstract":"<div><p>We present a high-throughput screening of thiophene (SC<sub>4</sub>H<sub>s</sub>) on bimetallic (100) surfaces in select adsorption sites. We present the adsorption energies, charge transfer to the S atom, and C-S bond lengths on each of the surfaces studied. We note that thiophene remains intact over the majority of the bimetallic surfaces, only breaking C-S bonds over 33 of the 1131 different surfaces studied. Overall, we note a positive correlation between charge transfer to the S atom and C-S bond lengths. We also report that many of the surfaces experience a large buckling of the first layer of the surface. We have made this dataset publicly available in the hopes that it will aid the search for novel hydrodesulfurization catalysts and aid the progress of employing machine learning in chemistry.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101155"},"PeriodicalIF":2.2180,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Data Collections","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405830024000430","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
引用次数: 0
Abstract
We present a high-throughput screening of thiophene (SC4Hs) on bimetallic (100) surfaces in select adsorption sites. We present the adsorption energies, charge transfer to the S atom, and C-S bond lengths on each of the surfaces studied. We note that thiophene remains intact over the majority of the bimetallic surfaces, only breaking C-S bonds over 33 of the 1131 different surfaces studied. Overall, we note a positive correlation between charge transfer to the S atom and C-S bond lengths. We also report that many of the surfaces experience a large buckling of the first layer of the surface. We have made this dataset publicly available in the hopes that it will aid the search for novel hydrodesulfurization catalysts and aid the progress of employing machine learning in chemistry.
期刊介绍：
Chemical Data Collections (CDC) provides a publication outlet for the increasing need to make research material and data easy to share and re-use. Publication of research data with CDC will allow scientists to: -Make their data easy to find and access -Benefit from the fast publication process -Contribute to proper data citation and attribution -Publish their intermediate and null/negative results -Receive recognition for the work that does not fit traditional article format. The research data will be published as ''data articles'' that support fast and easy submission and quick peer-review processes. Data articles introduced by CDC are short self-contained publications about research materials and data. They must provide the scientific context of the described work and contain the following elements: a title, list of authors (plus affiliations), abstract, keywords, graphical abstract, metadata table, main text and at least three references. The journal welcomes submissions focusing on (but not limited to) the following categories of research output: spectral data, syntheses, crystallographic data, computational simulations, molecular dynamics and models, physicochemical data, etc.
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