𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory

✍ Scribed by Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K.

Book ID
120379059
Publisher
Royal Society of Chemistry
Year
2007
Tongue
English
Weight
622 KB
Volume
9
Category
Article
ISSN
1463-9076

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional theory-based electroc
Density functional theory-based electrochemical models for the oxygen reduction reaction: Comparison of modeling approaches for electric field and solvent effects
✍ Kuan-Yu Yeh; Michael J. Janik 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 925 KB

## Abstract A series of density functional theory (DFT) based electrochemical models are applied to systematically examine the effect of solvent, local electric field, and electrode potential on oxygen reduction reaction (ORR) kinetics. Specifically, the key elementary reaction steps of molecular o

The oxygen reduction reaction mechanism
The oxygen reduction reaction mechanism on Pt(1 1 1) from density functional theory calculations
✍ Vladimir Tripković; Egill Skúlason; Samira Siahrostami; Jens K. Nørskov; Jan Ros 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 544 KB

We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations. We find that at low overpotentials the surface is covered with a half dissociated water layer. We estimate the barrier for proton transfer to this surface and the barrier for p