Improving the electrochemical activity of PdSe2 by constructing P/T structural interfaces

• Published in: Applied surface science Vol. 597; p. 153626
• Main Authors: Song, Ruru, Wang, Lu, Li, Youyong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.09.2022
• Subjects: Density functional theory; Hydrogen evolution reaction; Interface; PdSe2; Hydrogen evolution reaction; Density functional theory; PdSe2; Interface
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2022.153626

Introducing the P/T structural interfaces in PtSe2 could successfully improve the electrochemical activity for hydrogen evolution reaction. [Display omitted] •We introduce the phase interface to activate the basal plane of PdSe2 and evaluate its electrocatalytic activity for hydrogen evolution reaction (HER).•Various P/T interface structures in PdSe2 are constructed, which consist of triangle, pentagonal and hexagonal rings with the formation of Se-Se bonds.•The HER activity of these interface structures are successfully improved, and the optimal sites are mostly located on the surface Se atoms.•Our proposed strategy to enhance the electrochemical activity could also be applied for the other two-dimensional materials. Palladium diselenide (PdSe2) is acknowledged as a potential electrocatalyst for hydrogen evolution reaction (HER), but its large-scale basal plane is catalytically inert, which enormously limits its application in electrochemical efficiency. Here we employ the phase interface in PdSe2 to activate sites on the basal plane and improve the HER activity. Five P/T interface structures in PdSe2 are constructed and optimized by density functional theory (DFT) calculations. The interface boundaries consist of triangle, pentagonal and hexagonal rings with the formation of more Se-Se bonds. The structural stability and HER activity for these interface structures are evaluated, and the optimal sites for HER are confirmed, which are mostly located on Se atoms. Our proposed strategy proves the formation of interface in PdSe2 could successfully enhance its HER performance and could be also applicable to the other two-dimensional materials.