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Exploring catalytic reaction networks with machine learning
Chemical reaction networks form the heart of microkinetic models, which are one of the key
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …
Toward realistic models of the electrocatalytic oxygen evolution reaction
The electrocatalytic oxygen evolution reaction (OER) supplies the protons and electrons
needed to transform renewable electricity into chemicals and fuels. However, the OER is …
needed to transform renewable electricity into chemicals and fuels. However, the OER is …
Rational design of two-dimensional transition metal carbide/nitride (MXene) hybrids and nanocomposites for catalytic energy storage and conversion
Electro-, photo-, and photoelectrocatalysis play a critical role toward the realization of a
sustainable energy economy. They facilitate numerous redox reactions in energy storage …
sustainable energy economy. They facilitate numerous redox reactions in energy storage …
Microkinetic modeling: a tool for rational catalyst design
AH Motagamwala, JA Dumesic - Chemical Reviews, 2020 - ACS Publications
The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …
Understanding catalytic activity trends in the oxygen reduction reaction
Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic
oxygen reduction reaction (ORR) activity of materials has not improved significantly over the …
oxygen reduction reaction (ORR) activity of materials has not improved significantly over the …
Bonds over electrons: proton coupled electron transfer at solid–solution interfaces
JM Mayer - Journal of the American Chemical Society, 2023 - ACS Publications
This Perspective argues that most redox reactions of materials at an interface with a protic
solution involve net proton-coupled electron transfer (PCET)(or other cation-coupled ET) …
solution involve net proton-coupled electron transfer (PCET)(or other cation-coupled ET) …
The importance of a charge transfer descriptor for screening potential CO2 reduction electrocatalysts
S Ringe - Nature Communications, 2023 - nature.com
It has been over twenty years since the linear scaling of reaction intermediate adsorption
energies started to coin the fields of heterogeneous and electrocatalysis as a blessing and a …
energies started to coin the fields of heterogeneous and electrocatalysis as a blessing and a …
Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors
The active sites of heterogeneous catalysts can be difficult to identify and understand, and,
hence, the introduction of active sites into catalysts to tailor their function is challenging …
hence, the introduction of active sites into catalysts to tailor their function is challenging …
Enhancing CO2 Electroreduction to Ethanol on Copper–Silver Composites by Opening an Alternative Catalytic Pathway
A fundamental question in the electrochemical CO2 reduction reaction (CO2RR) is how to
rationally control the catalytic selectivity. For instance, adding a CO-selective cocatalyst like …
rationally control the catalytic selectivity. For instance, adding a CO-selective cocatalyst like …
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
In this Review, we discuss the state-of-the-art understanding of non-precious transition metal
oxides that catalyze the oxygen reduction and evolution reactions. Understanding and …
oxides that catalyze the oxygen reduction and evolution reactions. Understanding and …