Kinetics of non-oxidative propane dehydrogenation on Cr2O3 and the nature of catalyst deactivation from first-principles simulations

2020 ◽  
Vol 386 ◽  
pp. 126-138 ◽  
Author(s):  
Matej Huš ◽  
Drejc Kopač ◽  
Blaž Likozar
Keyword(s):  
First Principles ◽  
Catalyst Deactivation ◽  
Propane Dehydrogenation ◽  
Kinetics Of

Designing Chemically Selective Liquid Crystalline Materials that Respond to Oxidizing Gases

2021 ◽  
Author(s):  
Nanqi Bao ◽  
Jake Gold ◽  
Tibor Szilvasi ◽  
Huaizhe Yu ◽  
Robert Twieg ◽  
...  
Keyword(s):  
Computational Methods ◽  
First Principles ◽  
Liquid Crystalline ◽  
Soft Materials ◽  
Crystalline Materials ◽  
Liquid Crystalline Materials ◽  
Chemically Selective ◽  
Kinetics Of

Computational methods can provide first-principles insights into the thermochemistry and kinetics of reactions at interfaces, but this capability has not been widely leveraged to design soft materials that respond selectively...

scholarly journals Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl3

2018 ◽  
Vol 141 (4) ◽  
pp. 1614-1627 ◽  
Author(s):  
Neelay M. Phadke ◽  
Erum Mansoor ◽  
Matthieu Bondil ◽  
Martin Head-Gordon ◽  
Alexis T. Bell
Keyword(s):  
Vapor Phase ◽  
Propane Dehydrogenation ◽  
Mechanism And Kinetics ◽  
Kinetics Of

Kinetics of catalyst deactivation

1981 ◽  
Vol 59 (5) ◽  
pp. 647-647 ◽  
Author(s):  
J. Corella ◽  
J. M. Asua ◽  
J. Bilbao
Keyword(s):  
Catalyst Deactivation ◽  
Kinetics Of

scholarly journals Thermodynamics and kinetics of ordered and disordered Cu/Au alloys from first principles calculations

2019 ◽  
Vol 809 ◽  
pp. 151615 ◽  
Author(s):  
Shubham Pandey ◽  
Robert J. Koch ◽  
Guangfang Li ◽  
Scott T. Misture ◽  
Hui Wang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

2016 ◽  
Vol 18 (27) ◽  
pp. 18549-18554 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Yao Niu ◽  
Wei-Guang Chen ◽  
Ming-Sheng Tang ◽  
Jun-Hyung Cho
Keyword(s):  
Thin Film ◽  
Crystal Growth ◽  
First Principles ◽  
Self Assembly ◽  
Catalytic Reactions ◽  
Semiconductor Surface ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Thin Film Epitaxy ◽  
Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

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