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Abstract By ab initio molecular dynamics simulations, we examined the variation in the oxygen reduction reaction pathways on Pt(1 1 1) in the presence of H, HBr or HClO4, with dozens of… Click to show full abstract
Abstract By ab initio molecular dynamics simulations, we examined the variation in the oxygen reduction reaction pathways on Pt(1 1 1) in the presence of H, HBr or HClO4, with dozens of explicit water molecules. The free energy changes and barriers were calculated by thermodynamic integration. Significant variations among the three models were observed, indicating the importance of considering the effect of an anion. The dissociation of adsorbed O2* and the association of a proton with an adsorbed O2* were often coupled with each other due to the reactivity of an adsorbed O* atom towards both H2O and solvated H+.
Journal Title: Chemical Physics Letters
Year Published: 2019
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