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 …

Exploring catalytic reaction networks with machine learning

JT Margraf, H Jung, C Scheurer, K Reuter - Nature Catalysis, 2023 - nature.com
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 …

Rational design of two-dimensional transition metal carbide/nitride (MXene) hybrids and nanocomposites for catalytic energy storage and conversion

KRG Lim, AD Handoko, SK Nemani, B Wyatt… - ACS …, 2020 - ACS Publications
Electro-, photo-, and photoelectrocatalysis play a critical role toward the realization of a
sustainable energy economy. They facilitate numerous redox reactions in energy storage …

Understanding catalytic activity trends in the oxygen reduction reaction

A Kulkarni, S Siahrostami, A Patel… - Chemical reviews, 2018 - ACS Publications
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 …

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) …

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

ZJ Zhao, S Liu, S Zha, D Cheng, F Studt… - Nature Reviews …, 2019 - nature.com
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 …

Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis

WT Hong, M Risch, KA Stoerzinger… - Energy & …, 2015 - pubs.rsc.org
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 …

Heterogeneous catalysis

R Schlögl - Angewandte Chemie International Edition, 2015 - Wiley Online Library
A heterogeneous catalyst is a functional material that continually creates active sites with its
reactants under reaction conditions. These sites change the rates of chemical reactions of …

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 …

Enhancing CO2 Electroreduction to Ethanol on Copper–Silver Composites by Opening an Alternative Catalytic Pathway

LRL Ting, O Pique, SY Lim, M Tanhaei… - ACS …, 2020 - ACS Publications
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 …