Andrew Jark-Wah Wong

Scripts, Tips, and Lessons about Modeling Electrocatalysis from DFT

Analytical Grand Canonical DFT - Specific Anion Adsorption

Using the analytical Grand Canonical DFT framework, we are calculating Equilibrium Potential and the electrosorption valency of specifically adsorbed anions with some code too.

16 min read · 2024

Basics of Electrochemical Double Layer Models

A brief overview of different models of the electrode-electrolyte interface and the resulting classical electrochemical double layer models.

12 min read · 2024

The Grand Canonical dilemma of using default DFT simulation to model Electrocatalysis

Default DFT simulations are inherently Canonical simulations. Electrocatalysis (real life) is Grand Canonical. Here we discuss how to correct DFT simulations to represent Grand Canonical Simulations.

9 min read · 2024

Basics of Equilibrium Anion Adsorption Potentials

Calculating Equilibrium Potential of Specific Anion Adsorption