Theoretical study of Mo₂N supported transition metal single-atom catalyst for OER/ORR bifunctional electrocatalysis

Abstract

The rational design and development of an efficient bifunctional catalyst for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is the key to developing new renewable energy storage and...

A Comprehensive Pyrolysis Mechanism of Binuclear Chromium-Based Complexes for Superior OER Activity

“…For Cr 2 O 3 and CrN, the rate-determining step (RDS) is the last step, *OOH + OH – – e – > * + O 2 + H 2 O, where * is the electrocatalyst. The RDS for the CrO 3 model is as follows: *O + OH – – e – > *OOH. − The reaction energy barriers for the RDS are 1.13, 1.20, and 1.10 eV for Cr 2 O 3 , CrN, and CrO 3 models, respectively. That is, CrO 3 has a much smaller barrier than CrN and Cr 2 O 3 .…”

A theoretical study on the ORR electrocatalytic activity of axial ligand modified cobalt polyphthalocyanine

“…49,53 Adsorption free energies of all the ORR intermediates (Δ G *OOH , Δ G *O and Δ G *OH ) could be used as possible descriptors for the binding strength. 12,52,54,55 So, we calculated Δ G *OOH , Δ G *O and Δ G *OH using the following equations: 56 Δ G *O = G *O + G H 2 − G * − G H 2 O where G * is the free energy of the catalyst, G *OOH , G *O and G *OH are the free energies of adsorbed intermediates (*OOH, *O and *OH), and G H 2 and G H2O are the free energies of H 2 and H 2 O in a vacuum, respectively; all free energies were calculated based on the CHE model. 49…”

Theoretical Study on ORR/OER Bifunctional Catalytic Activity of Axial Functionalized Iron Polyphthalocyanine

“…It means that there is a good linear relationship both between ΔG *OOH and ΔG *OH , ΔG *O and ΔG *OH . The volcanic curve relationship between the adsorption free energies of the intermediates and overpotential can describe the ORR and OER catalytic activity of the catalyst [ 44 , 48 ]. In ORR, PDS of most of FePPc-L (L = -SH, -I, -Br, -NH 2 , -Cl, -OCH 3 , -OH, and -F) is R4 (*OH + e − → * + OH − ).…”