scholarly journals What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al2O3 Interface in Water-Gas Shift and Dry Reforming as a Case Study

2019 ◽  
Vol 73 (4) ◽  
pp. 239-244
Author(s):  
Lucas Foppa ◽  
Kim Larmier ◽  
Aleix Comas-Vives
Keyword(s):  
First Principles ◽  
Dry Reforming ◽  
Water Gas Shift ◽  
Multi Scale ◽  
Scale Models ◽  
Water Gas

Contrasting the Role of Ni/Al2O3 Interfaces in Water–Gas Shift and Dry Reforming of Methane

2017 ◽  
Vol 139 (47) ◽  
pp. 17128-17139 ◽  
Author(s):  
Lucas Foppa ◽  
Tigran Margossian ◽  
Sung Min Kim ◽  
Christoph Müller ◽  
Christophe Copéret ◽  
...  
Keyword(s):  
Dry Reforming ◽  
Water Gas Shift ◽  
Dry Reforming Of Methane ◽  
Water Gas

scholarly journals Unraveling the Role of the Rh–ZrO2 Interface in the Water–Gas-Shift Reaction via a First-Principles Microkinetic Study

ACS Catalysis ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 11633-11647 ◽  
Author(s):  
Minttu M. Kauppinen ◽  
Marko M. Melander ◽  
Andrey S. Bazhenov ◽  
Karoliina Honkala
Keyword(s):  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

Bridge Sulfur Vacancies in MoS2 Catalyst for Reverse Water Gas Shift: A First-Principles Study

2021 ◽  
pp. 149925
Author(s):  
Hai-Yan Su ◽  
Keju Sun ◽  
Jin-Xun Liu ◽  
Xiufang Ma ◽  
Minzhen Jian ◽  
...  
Keyword(s):  
First Principles ◽  
Water Gas Shift ◽  
First Principles Study ◽  
Reverse Water Gas Shift ◽  
Water Gas ◽  
Mos2 Catalyst

scholarly journals The Role of Chromium in Iron-based High-Temperature Water-Gas Shift Catalysts under Industrial Conditions

2021 ◽  
pp. 120465
Author(s):  
M.I. Ariëns ◽  
V. Chlan ◽  
P. Novák ◽  
L.G.A. van de Water ◽  
A.I. Dugulan ◽  
...  
Keyword(s):  
High Temperature ◽  
Water Gas Shift ◽  
High Temperature Water ◽  
Iron Based ◽  
Water Gas ◽  
Temperature Water

scholarly journals Macroscopic and Multi-Scale Models for Multi-Class Vehicular Dynamics with Uneven Space Occupancy: A Case Study

Axioms ◽  
2021 ◽  
Vol 10 (2) ◽  
pp. 102
Author(s):  
Maya Briani ◽  
Emiliano Cristiani ◽  
Paolo Ranut
Keyword(s):  
Road Network ◽  
Real Data ◽  
Second Order ◽  
Heavy Vehicles ◽  
First Order ◽  
Multi Scale ◽  
Stop And Go ◽  
Scale Models ◽  
Road Space

In this paper, we propose two models describing the dynamics of heavy and light vehicles on a road network, taking into account the interactions between the two classes. The models are tailored for two-lane highways where heavy vehicles cannot overtake. This means that heavy vehicles cannot saturate the whole road space, while light vehicles can. In these conditions, the creeping phenomenon can appear, i.e., one class of vehicles can proceed even if the other class has reached the maximal density. The first model we propose couples two first-order macroscopic LWR models, while the second model couples a second-order microscopic follow-the-leader model with a first-order macroscopic LWR model. Numerical results show that both models are able to catch some second-order (inertial) phenomena such as stop and go waves. Models are calibrated by means of real data measured by fixed sensors placed along the A4 Italian highway Trieste–Venice and its branches, provided by Autovie Venete S.p.A.

The role of Pt in α-MoC on the water-gas shift reaction at low temperatures

Joule ◽  
2021 ◽  
Vol 5 (3) ◽  
pp. 521-523
Author(s):  
Tiago J. Goncalves ◽  
Samira Siahrostami
Keyword(s):  
Low Temperatures ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

Facet-dependent activity of shape-controlled TiO2 supported Au nanoparticles for water-gas shift reaction†

2022 ◽  
Author(s):  
Yuanting Tang ◽  
Yongjie Chen ◽  
Xiao Liu ◽  
Chengxiong Wang ◽  
Yunkun Zhao ◽  
...  
Keyword(s):  
Au Nanoparticles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Oxide Interface ◽  
Wgs Reaction ◽  
Dependent Activity ◽  
Shape Controlled ◽  
Shift Reaction ◽  
Water Gas

The bifunctional role of noble metal/oxide interface in the activation of reactants is of vital importance in heterogeneous catalysis of water-gas shift (WGS) reaction. Herein, three types of shape-controlled TiO2...

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