Electrochemical adsorption of OH on Pt(111) in alkaline solutions: combining DFT and molecular dynamics.
The adsorption of OH on Pt(111) in alkaline solution has been investigated by a method that combines density functional theory, molecular dynamics, and quantum statistical mechanics. In particular, we have calculated the free energy surface for the reaction. A physisorbed hydroxide ion in a metastable state and a stable adsorbed uncharged OH group are observed. The energy of activation at equilibrium is comparatively low, so that the reaction is fast.
Institute of Theoretical Chemistry, Ulm University, 89069 Ulm (Germany).
Leandro M C
LM
Pinto
Paola
P
Quaino
Mauricio D
MD
Arce
Elizabeth
E
Santos
Wolfgang
W
Schmickler
adsorption; density functional theory; electrochemistry; hydroxyl ion; molecular dynamics