Improving robustness of kinetic models for steam reforming based on artificial neural networks and ab initio calculations

A Holistic Approach to Include SiC and Design the Optimal Extrudate Catalyst for Hydrogen Production–Reforming Routes

“…Heptane conversion (X), hydrogen yield (y H2 ), and overall pellet effectiveness factor (𝛷) predictions for the three Ni-based extrudate catalysts in an industrial steam reformer. (a) Identical kinetics for the three catalysts (Langmuir-Hinshelwood expressions [70]) and (b) different pseudofirst-order kinetics as obtained in this work.…”

“…9(a)): All catalysts have the same activity performance but different morphological features, such as thermal conductivity, porosity, and density. The kinetic expressions correspond to the Langmuir-Hinshelwood form kinetics obtained in our previous work for Ni catalysts and using neural networks for the fitting [70].  Case 2 (Fig.…”

Elucidating the rate-determining step of ammonia decomposition on Ru-based catalysts using ab initio-grounded microkinetic modeling

“…The following equation was used to calculate the E ads of the species involved in the NH 3 decomposition mechanism, i.e. , reactants, intermediates, and products: 41,42 E ads = E adsorbate+Ru(111) − E adsorbate − E Ru(111) where E adsorbate+Ru(111) is the total energy of the adsorbed adsorbate on the Ru(111) surface and E adsorbate and E Ru(111) are the energy of the adsorbate in the gas phase and the bare Ru(111) surface. The individual optimized structures of catalyst surfaces, reactants, intermediates, and products are given in Fig.…”

“…To explain the surface chemistry of NH 3 decomposition on the Ru(111) surface and the Ru-K cluster, the adsorption energy (E ads ) and the reaction pathway were analyzed using DFT calculations. The following equation was used to calculate the E ads of the species involved in the NH 3 decomposition mechanism, i.e., reactants, intermediates, and products: 41,42…”

Dual Experimental and Computational Approach to Elucidate the Effect of Ga on Cu/Ceo2–Zro2 Catalyst for Co2 Hydrogenation

“…The results are depicted in Figures 5 and S8 and the most stable states with their structures are reported in Figure 6. The adsorption energies of all species present in the CO 2 hydrogenation process were calculated as [55,56] ,…”