Soleil Chapman¹, Innis Michael¹, Walter Malone^1*

1 Department of Physics, Tuskegee University, 1200 W. Montgomery Rd. Tuskegee, AL 36088

* Corresponding authors emails: wmalone@tuskegee.edu

DOI10.24435/materialscloud:b8-2r [version v1]

Publication date: Nov 09, 2023

How to cite this record

Soleil Chapman, Innis Michael, Walter Malone, High-throughput thiophene adsorption calculations on bimetallic surfaces, Materials Cloud Archive 2023.169 (2023), https://doi.org/10.24435/materialscloud:b8-2r

Description

We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso. In total 1131 different surfaces were explored resulting in 2235 total calculations. Slabs were built from 37 different possible elements in the stoichiometry of A3B, Ll2 structures. The 37 single element slabs, A1 structures, were included as well. Slabs were cleaved in the (100) direction. Two hollow adsorption sites were chosen to be explored over bimetallic surfaces and one hollow configuration for the single metal surfaces. Bader charge analysis files are also presented.

Materials Cloud sections using this data

Files

File name	Size	Description
GeometryOptimizations.tar.gz MD5md5:1c1965f3e3e47e6a5f16c0cf7c1198da	2.6 GiB	Thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations
CleanSurfaces.tar.gz MD5md5:b5f05415ea73c9c26bdb88559b1313ee	164.8 MiB	Clean surface calculations and thiophene gas phase calculations
BaderCharges.tar.gz MD5md5:9aea00df3e5cce3243f511b4a56f9d31	37.4 MiB	Corresponding Bader charges of thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations
README.txt MD5md5:5e9150f675aabac2fe4da2e87a1e0733	1.1 KiB	README file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT Thiophene Heterogenous catalysis Surfaces Chemisorption