CrS2 Supported Transition Metal Single Atoms as Efficient Bifunctional Electrocatalysts: A Density Functional Theory Study

• Published in: ChemEngineering Vol. 9; no. 3; p. 43
• Main Author: Wang, Ying
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 23.04.2025
• Subjects: Catalysis; Catalytic activity; Chemical reduction; chromium disulfide (CrS2); Density functional theory; Electrocatalysis; Electrocatalysts; Electrochemical potential; Energy conversion; First principles; Fuel cells; Interfacial bonding; Metals; oxygen evolution reaction (OER)/oxygen reduction reaction (ORR); Oxygen evolution reactions; Oxygen reduction reactions; Single atom catalysts; Transition metal compounds; transition metal single-atom catalyst

Transition metal dichalcogenides (TMDs) are recognized for their exceptional energy storage capabilities and electrochemical potential, stemming from their unique electronic structures and physicochemical properties. In this study, we focus on chromium disulfide (CrS2) as the primary research subjec...