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High-throughput thiophene adsorption calculations on bimetallic surfaces

Soleil Chapman1, Innis Michael1, Walter Malone1*

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), doi: 10.24435/materialscloud:b8-2r.


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

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File name Size Description
2.6 GiB Thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations
164.8 MiB Clean surface calculations and thiophene gas phase calculations
37.4 MiB Corresponding Bader charges of thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations
1.1 KiB README file


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External references

Journal reference (Paper in where the data is discussed)
S. Chapman, I. Michael, W. Malone, High-throughput Thiophene Adsorption Calculations on Bimetallic Surfaces Catal. Sci. Technol. (Submitted)


DFT Thiophene Heterogenous catalysis Surfaces Chemisorption

Version history:

2023.169 (version v1) [This version] Nov 09, 2023 DOI10.24435/materialscloud:b8-2r