Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/222882
Title: Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media
Author: Shaldehi, Tahereh Jangjooye
Meng, Ling
Rowshanzamir, Soosan
Parnian, Mohammad Javad
Exner, Kai
Viñes Solana, Francesc
Illas i Riera, Francesc
Keywords: Metalls
Teoria del funcional de densitat
Reacció d'oxidació-reducció
Oxigen
Metals
Density functionals
Oxidation-reduction reaction
Oxygen
Issue Date: 1-Apr-2024
Publisher: Elsevier B.V.
Abstract: he performance of single-atom catalysts (SACs) containing Sc, Ti, V, Mn, Fe, Ni, Cu, and Pt on N-doped carbon (NC) as possible cathodes in advanced chlor-alkali electrolysis has been investigated by means of density functional theory (DFT) with the aim of finding candidates to improve the sluggish kinetics of the oxygen reduction reaction (ORR). A plausible mechanism is proposed for the ORR that allows making use of the computational hydrogen electrode (CHE) approach in this environment, and suitable models have been used to estimate the free-energy changes corresponding to the elementary reaction steps. The performance of the different catalysts has been analyzed in terms of the electrochemical-step symmetry index (ESSI) and Gmax descriptors. From these descriptors, the Cu-containing SAC is predicted to exhibit the highest catalytic activity which is consistent with a theoretical overpotential of 0.71 V, indicating that this type of catalysts in oxygen depolarized cathodes (ODCs) may overcome the limitations of the high cost and low abundance of Pt and other precious metals.
Note: Reproducció del document publicat a: https://doi.org/10.1016/j.cattod.2024.114560
It is part of: Catalysis Today, 2024, vol. 431
URI: https://hdl.handle.net/2445/222882
Related resource: https://doi.org/10.1016/j.cattod.2024.114560
ISSN: 0920-5861
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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