High-throughput thiophene adsorption calculations on bimetallic surfaces

被引：0

作者：

Chapman, Soleil ^{[1
]}

Michael, Innis ^{[1
]}

Malone, Walter ^{[1
]}

机构：

[1] Tuskegee Univ, Dept Phys, 1200 W Montgomery Rd, Tuskegee, AL 36088 USA

来源：

CHEMICAL DATA COLLECTIONS | 2024年 / 52卷

基金：

美国国家科学基金会;

关键词：

DFT; Thiophene; Bimetallic surfaces; Adsorption; DENSITY-FUNCTIONAL THEORY; TRANSITION-METAL SURFACES; ABSORPTION FINE-STRUCTURE; TOTAL-ENERGY CALCULATIONS; SINGLE-CRYSTAL SURFACE; CATALYTIC HYDRODESULFURIZATION; PD(100) SURFACES; DESULFURIZATION; SULFUR; CHEMISORPTION;

D O I：

10.1016/j.cdc.2024.101155

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a high-throughput screening of thiophene (SC 4 H 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.

引用

页数：9

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