Corrosion inhibitor example

This example shows the calculation of the adsorption energy of a surface inhibitor to a (110) Fe surface in comparison with the adsorption energy of a water molecule, using the PBEsol+rVV10 method. The folders contain input files for the Quantum ESPRESSO program, pseudopotential files and rVV10 table. The basics of the methodology are outlined in the article [1].

Organic dimer on top of (110) Fe surface slab:

References: [1] M. Imran Ulhaq, Q. Saleem, H. Ajwad, R.M. Aleisa, N.M. Alanazi, M. Leoni, I. Zahrani, T. Makogon, Corrosion Inhibition of Carbon Steel in a Sour (H 2 S) Environment by an Acryloyl-Based Polymer, ACS Omega. 8 (2023) 18047–18057. doi:10.1021/acsomega.3c01290.