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A discrete solvent reaction field model within density functional theory

โœ Scribed by Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.


Book ID
120320519
Publisher
American Institute of Physics
Year
2003
Tongue
English
Weight
375 KB
Volume
118
Category
Article
ISSN
0021-9606

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## 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