Raffaele Cheula

TL;DR: In this article, computational modeling in heterogeneous catalysis is usually based on a well-defined crystallographic plan, and although nanoparticle catalysts obtain different sizes and shapes under reaction conditions, computational modeling is still based on well defined crystallographic plans.

TL;DR: In this article, a detailed structureless microkinetic model was employed to calculate the profiles of the gaseous species molar fractions along the reactor coordinate and to select the most abundant reaction intermediates (MARIs) populating the catalyst surfaces in different zones of the reactor.

TL;DR: In this article , the authors report the results of a perspective workshop held in summer 2021 discussing the current status and future needs for multiscale modeling in reaction engineering, which involves the following areas: (1) reactors and cells with surface changes focusing on density functional theory and Monte-Carlo simulations; (2) hierarchically-based microkinetic analysis of heterogeneous catalytic processes including structure sensitivity, micro-kinetic mechanism development, and parameter estimation; and finally (4) catalyst-reactor-plant systems with details on linking CFD with plant simulations, respectively.

TL;DR: In this article, a review of the advances in the experimental and theoretical approaches for CO2 activation and conversion to C1 products via heterogeneous catalytic routes is presented, which can significantly pave the way to sustainably produce chemicals and fuels and mitigate the additional CO2 load.

TL;DR: In this article, a structure-dependent micro-kinetic analysis of a catalytic process is proposed to reveal the nature and identity of the active site in a self-consistent manner.