期刊
CURRENT OPINION IN ELECTROCHEMISTRY
卷 35, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.coelec.2022.101062
关键词
Computational electrochemistry; Electrocatalysis; Water splitting; Water treatment; CO2 reduction
资金
- National Science Foundation [EEC1449500]
Environmental electrocatalysis has wide applications at the water-energy nexus and is crucial in mitigating climate change. The identification of suitable electrocatalytic materials is essential for research advances and competitive translation. Theoretical modeling can guide the discovery and design of electrocatalysts.
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.
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