Strategic tailored design of electrocatalysts for environmental remediation based on density functional theory (DFT) and microkinetic modeling

Environmental electrocatalysis has a wide range of applications at the water-energy nexus and will play a key role in mitigating climate change. Performance and selectivity of electrochemical processes are driven by specific electrocatalyst interactions with electroactive species and by-products. Research advances and competitive translation to higher technology readiness levels depend on the identification of suitable electrocatalytic materials. Theoretical modeling can guide electrocatalyst discovery, engineering, and design, which can overturn typical trial-and-error approaches for material discovery in favor of a hypothesis-driven and strategic tailored synthesis approach to electrocatalysts development. In this current opinion, we present an overview of some of the virtues of density functional theory and microkinetic modeling as tools for reinforcing our understanding of complex charge transfer processes in environmental electrochemistry.