Computational Insights into Amorphous Mo-Based Transition Metal Alloys for Enhanced Electrocatalytic N2 Reduction

DFT optimised structures if atomistic models of amorphous and crystalline Mo-based transition metal catalysts, TM125-xMox (with x = 1,12 and 50 and TM = Ag, Cd, Co, Cu, Pd), Level of theory adopted: spin-polarized DFT calculations were conducted within the framework of the projector augmented wave method together with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional and the Grimme’s-D3 dispersion correction. For the optimization of both crystalline and amorphous surfaces and their interaction with the intermediates involved in the NRR, calculations were conducted with a plane-wave cutoff of 550 eV, a 3×3×1 Monkhorst-Pack k-mesh for sampling the Brillouin zone of the simulation supercell, and convergence criteria of 10-6 eV for energy and 10-3 eV Å−1 for the forces acting on each atom