Advancing sustainable ammonia synthesis with the magnetic La-doped Ti3C2O2 MXenes

Developing an easy ammonia (NH₃) production method to circumvent the demanding conditions of the Haber-Bosch process is a significant stride towards self-sufficiency in NH₃ production and environment preservation. In pursuit of this goal, we carried out a theoretical approach to investigate the electrocatalytic N₂ reduction reaction (eN₂RR) using the magnetic La-doped Ti₃C₂O₂ (La-Ti₃C₂O₂) MXene electrocatalyst. The first principle calculations of the DFT, conducted using the Vienna Ab-Initio Storage Package (VASP) were instrumental in assessing the performance of ferromagnetic (FM) and antiferromagnetic (AFM) configurations of La-Ti₃C₂O₂. While Ti₃C₂O₂ reveals limitations in eN₂RR efficiency attributed to its suboptimal surface reactivity, both FM and AFM structures of La-Ti₃C₂O₂ exhibit enhanced electronic properties, enabling improved electron transfer features. La-Ti₃C₂O₂ demonstrates heightened N₂ adsorption capabilities and reduced energy barriers for transitional species towards NH₃ production, presenting superior performance to Ti₃C₂O₂. The density of states (DOS) analysis of La-Ti₃C₂O₂ provided outcomes supporting the AFM as the credible magnetic configuration, a statement reinforced by the superior N₂ conversion performance in the AFM structure compared to FM. During this process of eN₂RR, a study focused on the favorable pathway with less energy consumption is directed.