scholarly journals Data-powered augmented volcano plots for homogeneous catalysis

2020 ◽  
Vol 11 (44) ◽  
pp. 12070-12080 ◽  
Author(s):  
Matthew D. Wodrich ◽  
Alberto Fabrizio ◽  
Benjamin Meyer ◽  
Clemence Corminboeuf
Keyword(s):  
Homogeneous Catalysis ◽  
Catalytic Cycle ◽  
Linear Scaling ◽  
Scaling Relationships ◽  
Reference Profile ◽  
Energy Profiles ◽  
Volcano Plots

Augmented volcano plots, a tool for comparing and visualizing the similarity of a number of complete catalytic cycle energy profiles to that of an ideal reference profile without relying on linear scaling relationships, are introduced.

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.

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.

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.

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.

Scaling Relationships and Volcano Plots in Homogeneous Catalysis

2020 ◽  
Vol 11 (20) ◽  
pp. 8518-8526
Author(s):  
Megha Anand ◽  
Brian Rohr ◽  
Michael J. Statt ◽  
Jens K. Nørskov
Keyword(s):  
Homogeneous Catalysis ◽  
Scaling Relationships ◽  
Volcano Plots

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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