Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for p<i>K</i>_a and Redox Potentials of Transition Metal Compounds and Catalyst Models.

ABSTRACT: In this work, we study the possibility to extend electronic structure simulations for electrocatalysis by explicit solvation models. In previous work, we proposed a simulation scheme that explicitly includes the effects of pH and electrochemical potential in density functional theory (DFT) simulations with implicit solvation. Based on calculations of protonation and oxidation reactions, the pH and electrochemical potential can be included given appropriate reference values. In this work, we compute the pK_a values and oxidation potentials for a series of transition metal aquo complexes and compare the results including implicit, explicit static and explicit dynamic (AIMD) models for the aqueous solvent and compare vs experimental pK_a and redox potential d

SUBMITTER: Feliciano GT 

PROVIDER: S-EPMC11831669 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature