Proceedings of Materials for Sustainable Development Conference (MAT-SUS) (NFM22)
DOI: https://doi.org/10.29363/nanoge.nfm.2022.126
Publication date: 11th July 2022
Density functional theory (DFT) calculations at level of the generalized gradient approximation (GGA) are often used in computational electrocatalysis models [1]. This is because DFT-GGA functionals provide fair descriptions of metals at reasonable computational expenses. In this talk, I will first show that the common practice of using DFT-GGA functionals usually entails large numerical errors for the description of molecules, particularly those with multiple bonds, and how to mitigate them by means of a simple and intuitive semiempirical method [2, 3].
Furthermore, I will show that molecular errors have an impact on calculated equilibrium potentials and free-energy diagrams of electrocatalytic reactions, as observed for CO2 reduction to CO, O2 reduction to H2O and H2O2, O2 evolution, and reactions within the nitrogen cycle [2, 4-6]. Finally, I will show that molecular errors appreciably modify Sabatier-type activity plots [6], such that different guidelines for catalyst design are obtained depending on whether or not molecular errors are corrected. The main conclusion is that it is generally advisable to use gas-phase corrections in screening routines for electrocatalytic materials.
The grants RTI2018-095460-B-I00, RYC-2015-18996, and MDM-2017-0767 were funded by MCIN/AEI/ 10.13039/501100011033 and by the European Union.
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