Transition metal-doped Fe2Te2 as efficient hydrogen evolution catalysts: A DFT study

This study delves into the hydrogen evolution reaction (HER) activity of Fe2Te2 materials doped with various transition metals using density functional theory (DFT) calculations. By systematically investigating the hydrogen adsorption free energy (Delta GH*), volcanic plots, and exchange current density maps, we identified Tadoped Fe2Te2 and W-doped Fe2Te2 as promising candidates for efficient HER electrocatalysts. Our findings reveal that the introduction of transition metal dopants significantly modulates the electronic structure of Fe2Te2, optimizing hydrogen adsorption and desorption kinetics. Notably, the d-band center of the doped transition metal atoms plays a pivotal role in determining the HER activity. Furthermore, the charge redistribution, the interaction between the d-orbitals of the transition metal atoms and the p-orbitals of Te atoms in Fe2Te2 significantly influences the electronic structure and, consequently, the HER performance. These insights provide a comprehensive understanding of the underlying mechanisms governing the HER activity of TM-doped Fe2Te2 systems and offer valuable guidance for the rational design of high-performance HER electrocatalysts.