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

Confinement effects on chemical reactions—Toward an integrated rational catalyst design

2007 ◽  
Vol 253 (13) ◽  
pp. 5570-5579 ◽  
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

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.

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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