ChemInform Abstract: First Principles Kinetic Modeling in Heterogeneous Catalysis: An Industrial Perspective on Best Practice, Gaps and Needs

ChemInform ◽  
2012 ◽  
Vol 43 (46) ◽  
pp. no-no
Author(s):  
Maarten K. Sabbe ◽  
Marie-Francoise Reyniers ◽  
Karsten Reuter
Author(s):  
Simran Kumari ◽  
Philippe Sautet

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...


ACS Catalysis ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 6624-6647 ◽  
Author(s):  
Sebastian Matera ◽  
William F. Schneider ◽  
Andreas Heyden ◽  
Aditya Savara

Author(s):  
Yugang Ren ◽  
Xiaojing Liu ◽  
Zhaojun Zhang ◽  
Xiangjian Shen

The breaking of the C-H bond of CH4 is of great importance and one of the most efficient strategies in heterogeneous catalysis is to alter surface electronic structure by doping...


Author(s):  
Sajjad A. Husain ◽  
Ganesh Nair ◽  
Santosh Shanbhogue ◽  
Tim C. Lieuwen

This paper compiles and analyzes bluff body stabilized flame blowoff data from the literature. Many of these studies contain semi-empirical blowoff correlations that are, in essence, Damko¨hler number correlations of their data. This paper re-analyzes these data, utilizing various Damko¨hler number correlations based upon detailed kinetic modeling for determining chemical time scales. While the results from this compilation are similar to that deduced from many earlier studies, it demonstrates that a rather comprehensive data set taken over a large range of conditions can be correlated from “first-principles” based calculations that do not rely on empirical fits or adjustable constants (e.g., global activation energy or pressure exponents). The paper then discusses the implications of these results on understanding of blowoff. Near blowoff flames experience local extinction of the flame sheet, manifested as “holes” that form and convect downstream. However, local extinction is distinct from blowoff — in fact, under certain conditions the flame can apparently persist indefinitely with certain levels of local extinction. We hypothesize that simple Damko¨hler number correlations contain the essential physics describing this first stage of blowoff; i.e., they are correlations for the conditions where local extinction on the flame begins, but do not fundamentally describe the ultimate blowoff condition itself. However, such correlations are reasonably successful in correlating blowoff limits because the ultimate blowoff event appears to be correlated to some extent to the onset of this first stage.


2020 ◽  
Vol 63 (19-20) ◽  
pp. 1683-1699
Author(s):  
Annette Trunschke ◽  
Giulia Bellini ◽  
Maxime Boniface ◽  
Spencer J. Carey ◽  
Jinhu Dong ◽  
...  

AbstractThe “Seven Pillars” of oxidation catalysis proposed by Robert K. Grasselli represent an early example of phenomenological descriptors in the field of heterogeneous catalysis. Major advances in the theoretical description of catalytic reactions have been achieved in recent years and new catalysts are predicted today by using computational methods. To tackle the immense complexity of high-performance systems in reactions where selectivity is a major issue, analysis of scientific data by artificial intelligence and data science provides new opportunities for achieving improved understanding. Modern data analytics require data of highest quality and sufficient diversity. Existing data, however, frequently do not comply with these constraints. Therefore, new concepts of data generation and management are needed. Herein we present a basic approach in defining best practice procedures of measuring consistent data sets in heterogeneous catalysis using “handbooks”. Selective oxidation of short-chain alkanes over mixed metal oxide catalysts was selected as an example.


2012 ◽  
Vol 4 (1) ◽  
pp. 013117 ◽  
Author(s):  
Madhu Agarwal ◽  
Kailash Singh ◽  
S. P. Chaurasia

2009 ◽  
Vol 267 (1) ◽  
pp. 67-77 ◽  
Author(s):  
Nicolas Dinter ◽  
Marko Rusanen ◽  
Pascal Raybaud ◽  
Slavik Kasztelan ◽  
Pedro da Silva ◽  
...  

2017 ◽  
Vol 7 (3) ◽  
pp. 305-317 ◽  
Author(s):  
Arturo Gonzalez-Quiroga ◽  
Kevin M. Van Geem ◽  
Guy B. Marin

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