Electrocatalyst Design Using Computational Chemistry


Electrocatalyst plays a pivotal role in enabling many sustainable nanotechnologies. Using computational first principle calculations, we are describing a systematic framework that aids in understanding trends involved in catalyzing particular reactions. We will utilize this framework to guide the development of a new catalyst for dissociating water pollutants.

coming soon!

Figure 1. Computational chemistry can be used to dissect the roles of oxygen vacancies, electrolyte composition, lattice structure, and doping density on the electrochemical reactivity of membrane surfaces.

Movie 1. Ab initio MD simulation of OH dissociation on IrO2 electrocatalysts. Ir and O atoms are illustrated by blue and red spheres, respectively. The H atom (white sphere) is separated from the O atom to which it was initially bonded, and moves from left to right, where it is adsorbed by another O atom. Developed by Srishyam Raghavan, MolS Lab.