Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling

A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer–Tropsch process

“…The crystal morphology of iron carbide is obtained from Wulffman construction, [55][56][57] which is the standard method for determining the equilibrium shape of bulk crystals by minimizing its orientation-dependent surface free energy for a given enclosed volume. 85,86 It offers a simple and rigorous way to describe the shape of nanoparticles by the surface energies of some (hkl) faces and the point group of the material.…”

“…It is perhaps more close to the realistic FTS system since the catalyst activity is determined by the nature of the surface phase rather than the bulk phase composition. 38 Then, the stability of these surfaces was evaluated by ab initio atomistic thermodynamics and Wulffman construction [55][56][57] at different reaction conditions. Their FTS reactivity and selectivity were later semi-quantitively assessed by a micro-kinetic model developed by Chen et al 46,[58][59][60] and a general discussion was addressed on these results.…”