Generalizable Trends in Electrochemical Protonation Barriers

Patel, AM; Vijay, S; Kastlunger, G; Norskov, JK; Chan, KR

Norskov, JK; Chan, KR (corresponding author), Tech Univ Denmark, Catalysis Theory Ctr, Dept Phys, DK-2800 Lyngby, Denmark.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021; 12 (21): 5193

Abstract

Predicting activation energies for reaction steps is essential for modeling catalytic processes, but accurate barrier simulations often require consid......

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