Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)

2017 ◽  
Vol 7 (22) ◽  
pp. 5267-5283 ◽  
Author(s):  
Maarten K. Sabbe ◽  
Gonzalo Canduela-Rodriguez ◽  
Jean-François Joly ◽  
Marie-Françoise Reyniers ◽  
Guy B. Marin
Keyword(s):  
Ab Initio ◽  
Catalytic Hydrogenation ◽  
Benzene Hydrogenation ◽  
Microkinetic Modeling ◽  
Mechanistic Understanding

Coverage-dependent calculations are required for an accurate DFT-based prediction of the activity and a correct mechanistic understanding of catalytic hydrogenation.

Influence of spin state and electron configuration on the active site and mechanism for catalytic hydrogenation on metal cation catalysts supported on NU-1000: insights from experiments and microkinetic modeling

2020 ◽  
Vol 10 (11) ◽  
pp. 3594-3602 ◽  
Author(s):  
Hafeera Shabbir ◽  
Steven Pellizzeri ◽  
Magali Ferrandon ◽  
In Soo Kim ◽  
Nicolaas A. Vermeulen ◽  
...  
Keyword(s):  
Spin State ◽  
Catalytic Hydrogenation ◽  
Metal Cation ◽  
Active Site ◽  
Electron Configuration ◽  
Microkinetic Modeling

Spin state is found to determine the mechanism and active site of catalytic hydrogenation on metal cation catalysts.

Ab Initio Reaction Path Analysis of Benzene Hydrogenation to Cyclohexane on Pt(111)†

2005 ◽  
Vol 109 (6) ◽  
pp. 2064-2073 ◽  
Author(s):  
Mark Saeys ◽  
M.-F. Reyniers ◽  
M. Neurock ◽  
G. B. Marin
Keyword(s):  
Path Analysis ◽  
Ab Initio ◽  
Reaction Path ◽  
Benzene Hydrogenation

Mechanistic insights into the dominant reaction route and catalyst deactivation in biogas reforming using ab initio microkinetic modeling

2021 ◽  
Author(s):  
Fatima Jalid ◽  
M. Ali Haider ◽  
Md. Imteyaz Alam ◽  
Tuhin S. Khan
Keyword(s):  
Ab Initio ◽  
Catalyst Deactivation ◽  
Microkinetic Modeling ◽  
Reaction Route

Co and Ru are proposed as two possible catalyst candidates for the biogas reforming process as these convert most of the CH4 to CO and yield less coke.

scholarly journals Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling

2018 ◽  
Vol 8 (14) ◽  
pp. 3493-3503 ◽  
Author(s):  
Raffaele Cheula ◽  
Aloysius Soon ◽  
Matteo Maestri
Keyword(s):  
Ab Initio ◽  
Structural Changes ◽  
Morphological Changes ◽  
Microkinetic Modeling ◽  
Reaction Conditions

Microkinetic modeling, ab initio thermodynamics and Wulff–Kaishew construction are used to predict catalyst structural changes under reaction conditions.

Reaction path analysis for 1-butanol dehydration in H-ZSM-5 zeolite: Ab initio and microkinetic modeling

2015 ◽  
Vol 330 ◽  
pp. 28-45 ◽  
Author(s):  
Mathew John ◽  
Konstantinos Alexopoulos ◽  
Marie-Françoise Reyniers ◽  
Guy B. Marin
Keyword(s):  
Path Analysis ◽  
Ab Initio ◽  
Reaction Path ◽  
Microkinetic Modeling

Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study of the Hydrogenation of Ethene

2004 ◽  
Vol 57 (7) ◽  
pp. 659 ◽  
Author(s):  
Bun Chan ◽  
Leo Radom
Keyword(s):  
Catalytic Activity ◽  
Ab Initio ◽  
Proton Affinity ◽  
Molecular Orbital ◽  
Catalytic Hydrogenation ◽  
Theoretical Study ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Metal Free ◽  
High Level

Metal-free catalytic hydrogenation of ethene has been examined using high-level [G3(MP2)-RAD] ab initio molecular orbital theory. The dependence of the catalytic activity on the nature of the catalyst Z–X–H has been explored. We find that the catalytic activity is generally greater as Z–X–H becomes more acidic, both for first- and second-row atoms X. Molecules in which X is a second-row atom generally lead to more effective catalysis than the corresponding first-row analogues. The proton affinity at X of Z–X–H also contributes significantly to the catalysis in some cases (e.g. amines).

scholarly journals A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations

2016 ◽  
Vol 18 (32) ◽  
pp. 22168-22178 ◽  
Author(s):  
Marko Kojić ◽  
Milena Petković ◽  
Mihajlo Etinski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Excited States ◽  
Enol Form ◽  
Coupled Cluster ◽  
Mechanistic Understanding ◽  
Insight Into

Coupled cluster based calculations on the ground and excited states of avobenzone provide mechanistic understanding of formation of transient tautomers upon photoexcitation of the chelated enol form.

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