DFT and microkinetic investigation of oxygen reduction reaction on corrosion inhibition mechanism of iron surface by Syzygium Aromaticum extract
Corrosion of iron is an important and serious problem in materials. So far, many studies
have been carried out to overcome the corrosion of iron. However, first-principle studies at …
have been carried out to overcome the corrosion of iron. However, first-principle studies at …
Unravelling the micro-mechanism of oxygen reduction reaction on Fe–N4 embedded in graphene
Y Li, K Nishidate - International Journal of Hydrogen Energy, 2024 - Elsevier
We conducted a first-principles density functional study on the FeN 4 embedded in
graphene (Fe–N 4-Gra) for the Oxygen Reduction Reaction (ORR). Our study unraveled …
graphene (Fe–N 4-Gra) for the Oxygen Reduction Reaction (ORR). Our study unraveled …
Density Functional Theory Studies of the Direct Conversion of Methane to Methanol Using O2 on Graphitic MN4G-BN (M = Fe, Co, Cu) and CuN4G-PN Single-Atom …
Graphene-based single-atom catalysts have attracted increasing interest due to their
potential to catalyze the direct conversion of CH4 to CH3OH. In particular, the porphyrin-like …
potential to catalyze the direct conversion of CH4 to CH3OH. In particular, the porphyrin-like …
Enhancing oxygen reduction and evolution reactions on multi-metal N-doped graphene catalysts through catalytic activity and selectivity tuning
J Feng, C Ma, Y Zhang, C Du, Y Chen, H Dong… - Applied Surface …, 2024 - Elsevier
Abstract Metal-nitrogen-carbon (MNC) catalysts exhibit promising electrocatalytic properties
for oxygen reduction and evolution reactions (ORR/OER) and are potential substitutes for …
for oxygen reduction and evolution reactions (ORR/OER) and are potential substitutes for …
Graphene-edge-supported iron dual-atom for oxygen reduction electrocatalysts
JF Sumbowo, FA Ihsan, F Fathurrahman… - Physical Chemistry …, 2023 - pubs.rsc.org
Pyrolyzed Fe–N–C-based catalysts, particularly FeN4, are reported to show enhanced
catalytic activity for some chemical reactions, particularly for the oxygen reduction reaction …
catalytic activity for some chemical reactions, particularly for the oxygen reduction reaction …
[HTML][HTML] Selectivity of CO2 reduction reaction to CO on the graphitic edge active sites of Fe-single-atom and dual-atom catalysts: A combined DFT and microkinetic …
We study the carbon dioxide reduction reaction (CO 2 RR) activity and selectivity of Fe
single-atom catalyst (Fe-SAC) and Fe dual-atom catalyst (Fe-DAC) active sites at the interior …
single-atom catalyst (Fe-SAC) and Fe dual-atom catalyst (Fe-DAC) active sites at the interior …
[PDF][PDF] Oxygen Reduction Reaction Mechanism on the Square Paddle-Wheel Cage Site of TM-BTC (TM= Mn, Fe, Cu) Metal-Organic Framework.
Our study examined the mechanism of oxygen reduction reactions (ORR) at the square
paddle-wheel cage active site of TM-BTC metal-organic frameworks (MOFs), where TM is …
paddle-wheel cage active site of TM-BTC metal-organic frameworks (MOFs), where TM is …