Abstract
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.
Published Version
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