scholarly journals Reaction Network Analysis of the Ruthenium‐Catalyzed Reduction of Carbon Dioxide to Dimethoxymethane

ChemCatChem ◽  
2021 ◽  
Author(s):  
Max Leopold ◽  
Max Siebert ◽  
Alexander F. Siegle ◽  
Oliver Trapp
Keyword(s):  
Carbon Dioxide ◽  
Network Analysis ◽  
Reaction Network

scholarly journals Cover Feature: Reaction Network Analysis of the Ruthenium‐Catalyzed Reduction of Carbon Dioxide to Dimethoxymethane (ChemCatChem 12/2021)

ChemCatChem ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 2746-2746
Author(s):  
Max Leopold ◽  
Max Siebert ◽  
Alexander F. Siegle ◽  
Oliver Trapp
Keyword(s):  
Carbon Dioxide ◽  
Network Analysis ◽  
Reaction Network

The formation of p-toluic acid from coumalic acid: a reaction network analysis

2017 ◽  
Vol 19 (14) ◽  
pp. 3263-3271 ◽  
Author(s):  
Toni Pfennig ◽  
Robert L. Johnson ◽  
Brent H. Shanks
Keyword(s):  
Network Analysis ◽  
Polyethylene Terephthalate ◽  
Terephthalic Acid ◽  
Alternative Pathway ◽  
Reaction Network ◽  
Diels Alder

Diels–Alder cycloaddition of biomass-derived 2-pyrone coumalic acid (CMA) with propylene provides an alternative pathway to produce toluic acid (TA), a precursor to terephthalic acid (TPA) which is a key component in the manufacture of polyethylene terephthalate (PET).

Solvent-free γ-valerolactone hydrogenation to 2-methyltetrahydrofuran catalysed by Ru/C: a reaction network analysis

2014 ◽  
Vol 16 (3) ◽  
pp. 1358-1364 ◽  
Author(s):  
Mohammad G. Al-Shaal ◽  
Adam Dzierbinski ◽  
Regina Palkovits
Keyword(s):  
Network Analysis ◽  
Reaction Network ◽  
Solvent Free

scholarly journals Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics

2018 ◽  
Vol 10 (1) ◽  
Author(s):  
Pieter P. Plehiers ◽  
Guy B. Marin ◽  
Christian V. Stevens ◽  
Kevin M. Van Geem
Keyword(s):  
Network Analysis ◽  
Reaction Network

Reaction network analysis and continuous production of isosorbide tert-butyl ethers

2014 ◽  
Vol 234 ◽  
pp. 113-118 ◽  
Author(s):  
Rebecca Pfützenreuter ◽  
Marta Helmin ◽  
Stefan Palkovits ◽  
Regina Palkovits ◽  
Marcus Rose
Keyword(s):  
Network Analysis ◽  
Continuous Production ◽  
Reaction Network ◽  
Tert Butyl

scholarly journals From Electricity to Fuels: Descriptors for C1 Selectivity in Electrochemical CO2 Reduction

2019 ◽  
Author(s):  
Michael Tang ◽  
Hongjie Peng ◽  
Philomena Schlexer Lamoureux ◽  
Michal Bajdich ◽  
Frank Abild-Pedersen
Keyword(s):  
Carbon Dioxide ◽  
Electrochemical Reduction ◽  
Co2 Reduction ◽  
Reaction Network ◽  
Binding Energies ◽  
Complex Reaction ◽  
Applied Potential ◽  
Electrochemical Co2 Reduction ◽  
Reduced Products ◽  
Combine Evidence

Electrochemical reduction of carbon dioxide (CO<sub>2</sub>) over transition metals follows a complex reaction network. Even for products with a single carbon atom (C<sub>1</sub> products), two bifurcated pathways exist: initially between carboxyl (COOH*) and formate (HCOO*) intermediates and the COOH* intermediate is further bifurcated by pathways involving either formyl (CHO*) or COH*. In this study, we combine evidence from the experimental literature with a theoretical analysis of energetics to rationalize that not all steps in the reduction of CO<sub>2</sub> are electrochemical. This insight enables us to create a selectivity map for two-electron products (carbon monoxide (CO) and formate) on elemental metal surfaces using only the CO and OH binding energies as descriptors. In the further reduction of CO<sup>*</sup>, we find that CHO* is formed through a chemical step only whereas COH* follows from an electrochemical step. Notably on Cu(100), the COH pathway becomes dominant at an applied potential lower than −0.5V vs. RHE. For the elemental metals selective towards CO formation, the variation of the CO binding energy is sufficient to further subdivide the map into domains that predominantly form H<sub>2</sub>, CO, and ultimately more reduced products. We find Cu to be the only elemental metal capable of reducing CO<sub>2</sub> to products beyond 2e<sup>− </sup>via the proposed COH pathway and we identify atomic carbon as the key component leading to the production of methane. Our analysis also rationalizes experimentally observed differences in products between thermal and electrochemical reduction of CO<sub>2</sub> on Cu.

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