Pt- and Pd-modified transition metal nitride catalysts for the hydrogen evolution reaction

Abstract

Hydrogen production via electrochemical splitting of water using renewable electricity represents a promising strategy. Currently, platinum group metals (PGMs) are the best performing hydrogen evolution reaction (HER) catalysts. Thus, the design of non-PGM catalysts or low-loading PGM catalysts is essential for the commercial development of hydrogen generation technologies via electrochemical splitting of water. Here, we employed density functional theory (DFT) calculations to explore Pt and Pd modified transition metal nitrides (TMNs) as low-cost HER catalysts. Our calculations show that Pt/Pd binds strongly with TMs on TMN(111) surfaces, leading to the formation of stable Pt and Pd–monolayer (ML)–TMN(111) structures. Furthermore, our calculated hydrogen binding energy (HBE) demonstrates that Pt/MnN, Pt/TiN, Pt/FeN, Pt/VN, Pt/HfN, Pd/FeN, Pd/TaN, Pd/NbN, Pd/TiN, Pd/HfN, Pd/MnN, Pd/ScN, Pd/VN, and Pd/ZrN are promising candidates for the HER with a low value of limiting potential (U_L) similar to that calculated on Pt(111).