Multiscale modelling of CO2 reduction to methanol over industrial Cu/ZnO/Al2O3 heterogeneous catalyst: linking ab initio surface reaction kinetics with reactor fluid …

A Pavlišič, M Huš, A Prašnikar, B Likozar - Journal of Cleaner Production, 2020 - Elsevier
There has been a growing trend to couple different levels of modelling, such as going from
first-principle calculations to the meso (eg kinetic Monte Carlo-KMC) and macro scale (eg …

Natural gas conversion in monolithic catalysts: interaction of chemical reactions and transport phenomena

O Deutschmann, R Schwiedemoch, LI Maier… - Studies in surface …, 2001 - Elsevier
The interaction of transport and kinetics in catalytic monoliths used for natural gas
conversion is studied experimentally and numerically. The paper focuses on a precise flow …

[图书][B] Modeling and simulation of heterogeneous catalytic reactions: from the molecular process to the technical system

O Deutschmann - 2013 - books.google.com
The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies
in surface chemistry highlighted the importance of heterogeneous catalysis not only for …

Modeling of the interactions between catalytic surfaces and gas-phase

O Deutschmann - Catalysis Letters, 2015 - Springer
The catalytic surface interacts with the gas-phase by a variety of chemical and physical
processes. Hence, optimization of design and operation conditions of catalytic reactors do …

Semi-analytical expressions for the concentrations and effectiveness factor for the three general catalyst shapes

P Jeyabarathi, L Rajendran, M Abukhaled… - Reaction Kinetics …, 2022 - Springer
In this contribution, a Langmuir–Hinshelwood–Hougen–Watson (LHHW) type kinetic model
is discussed for simple one-dimensional geometry of porous catalysts such as a sphere …

Application of the monoliths in DeNOx catalysis

V Tomašić - Catalysis today, 2007 - Elsevier
Air pollution abatement catalysis refers to catalytic technologies and processes for reducing
emissions of environmentally unacceptable compounds. Major problems related to these …

Calculating effectiveness factors in non-uniform washcoat shapes

RE Hayes, B Liu, M Votsmeier - Chemical Engineering Science, 2005 - Elsevier
This paper describes a method for the determination of effectiveness factors in a monolith
washcoat of non-uniform thickness. The method is based on the previously reported slice …

[PDF][PDF] 6.6 Computational Fluid Dynamics Simulation of Catalytic Reactors

O Deutschmann - 2008 - Citeseer
Catalytic reactors are generally characterized by the complex interaction of various physical
and chemical processes. Monolithic reactors can serve as example, in which partial …

[HTML][HTML] Formal analysis of isothermal reaction/diffusion in a defined general geometry

MEG Lyons, RJ Salomi, L Rajendran - International Journal of …, 2023 - Elsevier
Theoretical investigation into the steady-state amperometric response of a polymer-modified
electrode system with Michaelis-Menten kinetics is presented and discussed. The interplay …

Hydrogen production from the methanolysis of ammonia borane by Pd-Co/Al2O3 coated monolithic catalyst

HB Murathan, G Özkan, MS Akkuş, DÖ Özgür… - International Journal of …, 2018 - Elsevier
The aim of this study is to enable high hydrogen production yield from catalytic methanolysis
of ammonia borane (AB) in the presence of a cordierite type ceramic monolithic. The …