scholarly journals Breaking Linear Scaling Relationships with Secondary Interactions in Confined Space: A Case Study of Methane Oxidation by Fe/ZSM-5 Zeolite

ACS Catalysis ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 9276-9284 ◽  
Author(s):  
Ágnes Szécsényi ◽  
Elena Khramenkova ◽  
Ivan Yu. Chernyshov ◽  
Guanna Li ◽  
Jorge Gascon ◽  
...  
Keyword(s):  
Methane Oxidation ◽  
Linear Scaling ◽  
Confined Space ◽  
Scaling Relationships ◽  
Secondary Interactions

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

2019 ◽  
Author(s):  
Matthew Wodrich ◽  
Boodsarin Sawatlon ◽  
Ephrath Solel ◽  
sebastian kozuch ◽  
Clemence Corminboeuf
Keyword(s):  
Free Energy ◽  
Rapid Assessment ◽  
Linear Scaling ◽  
Computational Studies ◽  
Turnover Frequency ◽  
Turnover Number ◽  
Pincer Ligand ◽  
Scaling Relationships ◽  
Energy Profiles ◽  
Hydrogenation Of Co

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy profile, which only provides the relative heights of different intermediates and transition states for a given reaction mechanism. This information, however, can be converted into a theoretical TOF through use of the energy span model. Clearly, directly computing turnover frequencies not only allows easy comparison of the activity of different catalysts, but also provides a means of directly comparing theory and experiment. Nonetheless, obtaining detailed free energy profiles for many catalysts is computationally costly. To overcome this and accelerate the rate at which prospective catalysts can be screened, here we use linear scaling relationships in tandem with the energy span model to create volcano plots that relate an easily and quickly computed energetic descriptor variable with a catalyst’s turnover frequency. As a demonstration of their ability, we use these “TOF volcanoes” to rapidly screen prospective transition metal/pincer-ligand catalysts based on activity in facilitating the hydrogenation of CO<sub>2</sub>to formate.

scholarly journals Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction

2015 ◽  
Vol 6 (12) ◽  
pp. 6754-6761 ◽  
Author(s):  
Michael Busch ◽  
Matthew D. Wodrich ◽  
Clémence Corminboeuf
Keyword(s):  
Homogeneous Catalysis ◽  
Heterogeneous Catalysts ◽  
Suzuki Reaction ◽  
Homogeneous System ◽  
Linear Scaling ◽  
Scaling Relationships ◽  
Volcano Plots ◽  
System P ◽  
First Time

Volcano plots, commonly used to identify attractive heterogeneous catalysts are applied, for the first time, to a prototypical homogeneous system.

Scaling relationships and volcano plots of homogeneous transition metal catalysis

2020 ◽  
Vol 49 (12) ◽  
pp. 3652-3657
Author(s):  
Li-Cheng Yang ◽  
Xin Hong
Keyword(s):  
Transition Metal ◽  
Transition Metal Catalysis ◽  
Linear Scaling ◽  
Metal Catalysis ◽  
Scaling Relationships ◽  
Volcano Plots

This Frontier article highlights the recent applications of linear scaling relationships and volcano plots in homogeneous transition metal catalysis.

scholarly journals Strategies to break linear scaling relationships

2019 ◽  
Vol 2 (11) ◽  
pp. 971-976 ◽  
Author(s):  
Javier Pérez-Ramírez ◽  
Núria López
Keyword(s):  
Linear Scaling ◽  
Scaling Relationships
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