双金属表面的高通量噻吩吸附计算

IF 2.218 Q2 Chemistry Chemical Data Collections Pub Date : 2024-07-04 DOI:10.1016/j.cdc.2024.101155

Soleil Chapman, Innis Michael, Walter Malone

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引用次数: 0

摘要

我们对噻吩（SCH）在双金属（100）表面的选定吸附位点进行了高通量筛选。我们展示了每个研究表面的吸附能、S 原子的电荷转移以及 C-S 键长度。我们注意到，噻吩在大多数双金属表面上保持完好无损，在所研究的 1131 个不同表面中，只有 33 个表面上的 C-S 键断裂。总体而言，我们注意到电荷转移到 S 原子与 C-S 键长度之间存在正相关。我们还报告说，许多表面的第一层出现了较大的屈曲。我们公开了这个数据集，希望它能帮助寻找新型加氢脱硫催化剂，并推动机器学习在化学中的应用。

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High-throughput thiophene adsorption calculations on bimetallic surfaces

We present a high-throughput screening of thiophene (SC₄H_s) 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.

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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.