scholarly journals A quantitative multiscale perspective on primary olefin formation from methanol

2021 ◽  
Vol 23 (38) ◽  
pp. 21437-21469
Author(s):  
Toyin Omojola ◽  
Andrew J. Logsdail ◽  
André C. van Veen ◽  
Stefan Adrian F. Nastase
Keyword(s):  
Catalyst Design ◽  
Multi Scale ◽  
Adsorption Desorption ◽  
Desorption Reaction ◽  
Rational Catalyst Design

Our quantitative multi-scale perspective on the formation of the first C–C bond decouples the adsorption, desorption, reaction, and mobility of species and provides new insights that could guide rational catalyst design.

Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: a descriptor-based microkinetic analysis

2019 ◽  
Vol 9 (20) ◽  
pp. 5763-5773 ◽  
Author(s):  
Wei-Qi Yan ◽  
Jun-Bo Zhang ◽  
Ling Xiao ◽  
Yi-An Zhu ◽  
Yue-Qiang Cao ◽  
...  
Keyword(s):  
Catalyst Design ◽  
Partial Hydrogenation ◽  
Dimethyl Oxalate ◽  
Catalyst Screening ◽  
Methyl Glycolate ◽  
Rational Catalyst Design

A descriptor-based microkinetic analysis has been performed to provide a basis for the catalyst screening for DMO hydrogenation to MG.

scholarly journals Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations

2019 ◽  
Vol 21 (35) ◽  
pp. 19269-19280 ◽  
Author(s):  
Yalan Wang ◽  
Ling Xiao ◽  
Yanying Qi ◽  
Mehdi Mahmoodinia ◽  
Xiang Feng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Catalyst Activity ◽  
Catalyst Design ◽  
Scaling Relations ◽  
Microkinetic Modeling ◽  
Catalyst Screening ◽  
Rapid Prediction ◽  
Surface Energetics ◽  
Rational Catalyst Design

The improved UBI-QEP+BEP are utilized to rapidly estimate surface energetics, which satisfactorily fit the DFT (BEEF-vdW) values. These energetics are then applied in microkinetic modeling to predict catalyst activity and perform catalyst screening.

Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design

ChemInform ◽  
2007 ◽  
Vol 38 (34) ◽  
Author(s):  
Erik E. Santiso ◽  
Milen K. Kostov ◽  
Aaron M. George ◽  
Marco Buongiorno Nardelli ◽  
Keith E. Gubbins
Keyword(s):  
Chemical Reactions ◽  
Catalyst Design ◽  
Confinement Effects ◽  
Rational Catalyst Design

ChemInform Abstract: Phosphorus Ligand Effects in Homogeneous Catalysis and Rational Catalyst Design

ChemInform ◽  
2013 ◽  
Vol 44 (26) ◽  
pp. no-no
Author(s):  
Jason A. Gillespie ◽  
Erik Zuidema ◽  
Piet W. N. M. van Leeuwen ◽  
Paul C. J. Kamer
Keyword(s):  
Homogeneous Catalysis ◽  
Catalyst Design ◽  
Ligand Effects ◽  
Rational Catalyst Design
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