Synergistic Niobium Doped Two-Dimensional Zirconium Diselenide: An Efficient Electrocatalyst for O₂ Reduction Reaction.

ABSTRACT: The development of high-activity and low-price cathodic catalysts to facilitate the electrochemically sluggish O₂ reduction reaction (ORR) is very important to achieve the commercial application of fuel cells. Here, we have investigated the electrocatalytic activity of the two-dimensional single-layer Nb-doped zirconium diselenide (2D Nb-ZrSe₂) toward ORR by employing the dispersion corrected density functional theory (DFT-D) method. Through our study, we computed structural properties, electronic properties, and energetics of the 2D Nb-ZrSe₂ and ORR intermediates to analyze the electrocatalytic performance of 2D Nb-ZrSe₂. The electronic property calculations depict that the 2D monolayer ZrSe₂ has a large band gap of 1.48 eV, which is

SUBMITTER: Singh A 

PROVIDER: S-EPMC10811770 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature