1,721,149 research outputs found
Structure-dependent microkinetic modeling: Towards the nano-engineering of heterogeneous catalytic processes: The erc-shape project is paving the way towards the engineering of the chemical transformation at the molecular level
No full textIn heterogeneous catalysis, there is a pronounced influence of the morphological structure of the catalyst material on the observed activity, whose understanding is paramount in any effort in the quest of engineering the chemical transformation at the molecular level. The ERC project SHAPE is pursuing a solution to this crucial quest by achieving an atomistic-level description of the structure-activity relation in multiscale microkinetic analysis. This approach is expected to play a crucial role in the design of new and improved processes for the efficient and sustainable exploitation of energy and material resources
Fondamenti dei processi chimici
No full textQuesto testo ha l’obiettivo di fornire le conoscenze di base relative ai principi di termodinamica, cinetica e reattoristica chimica necessarie alla comprensione razionale dei processi chimici e delle operazioni unitarie che li costituiscono
Kinetic and Thermodynamic Consistency of the Occurrence of Different Forward and Backward Mechanisms for the Same Global Reaction
No full textEscaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes
Full text linkIn this feature article, the development of methods to enable a hierarchical multiscale approach to the microkinetic analysis of heterogeneous catalytic processes is reviewed. This methodology is an effective route to escape the trap of complication and complexity in multiscale microkinetic modelling. On the one hand, the complication of the problem is related to the fact that the observed catalyst functionality is inherently a multiscale property of the reacting system and its analysis requires bridging the phenomena at different time and length scales. On the other hand, the complexity of the problem derives from the system dimension of the chemical systems, which typically results in a number of elementary steps and species, that are beyond the limit of accessibility of present-day computational power even for the most efficient implementation of atomistic first-principles simulations. The main idea behind the hierarchical approach is to tackle the problem with methods of increasing accuracy in a dual feed-back loop between theory and experiments. The potential of the methodology is shown in the context of unravelling the WGS and r-WGS catalytic mechanisms on Rh catalysts. As a perspective, the extension to structure-dependent microkinetic modelling is discussed
Making first-principles affordable for the atomic-scale understanding of complex chemical kinetics. An application to methane activation on Rh(111)
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