O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts
The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …
Theoretical heterogeneous catalysis: scaling relationships and computational catalyst design
J Greeley - Annual review of chemical and biomolecular …, 2016 - annualreviews.org
Scaling relationships are theoretical constructs that relate the binding energies of a wide
variety of catalytic intermediates across a range of catalyst surfaces. Such relationships are …
variety of catalytic intermediates across a range of catalyst surfaces. Such relationships are …
High-throughput screening of bimetallic catalysts enabled by machine learning
We present a holistic machine-learning framework for rapid screening of bimetallic catalysts
with the aid of the descriptor-based kinetic analysis. A catalyst database, which contains the …
with the aid of the descriptor-based kinetic analysis. A catalyst database, which contains the …
Feature engineering of machine-learning chemisorption models for catalyst design
We integrate machine-learning algorithms into the descriptor-based design approach for
rapid screening of transition-metal catalysts. By engineering numerical representation of …
rapid screening of transition-metal catalysts. By engineering numerical representation of …
[HTML][HTML] Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies
Volcano plots and scaling relations are commonly used to design catalysts and understand
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …
Scaling relations between adsorption energies for computational screening and design of catalysts
Adsorption energies have significant value as predictors of catalytic performance. An
important method of increasing efficiency of adsorption energy calculations is to employ …
important method of increasing efficiency of adsorption energy calculations is to employ …
Mechanism of CO2 reduction by H2 on Ru (0 0 0 1) and general selectivity descriptors for late-transition metal catalysts
The mechanism of CO 2 reduction by H 2 at atmospheric pressure was investigated on Ru
(0 0 0 1) by coupling density functional theory (DFT) calculations with mean-field …
(0 0 0 1) by coupling density functional theory (DFT) calculations with mean-field …
Factors controlling oxophilicity and carbophilicity of transition metals and main group metals
The strength of interaction between a metal and oxygen and/or carbon is a crucial factor for
catalytic performance, materials stability, and other important applications. While these are …
catalytic performance, materials stability, and other important applications. While these are …
Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO 2 reduction, and hydrogen evolution
Single-atom alloys form an important class of material that has shown great potential in
maximizing the use of rare and expensive metals in catalysis due to their high catalytic …
maximizing the use of rare and expensive metals in catalysis due to their high catalytic …
Valence Tautomerism Induced Proton Coupled Electron Transfer: X− H Bond Oxidation with a Dinuclear Au (II) Hydroxide Complex
KM Hess, IF Leach, L Wijtenhorst, H Lee… - Angewandte …, 2024 - Wiley Online Library
We report the preparation and characterization of the dinuclear AuII hydroxide complex
AuII2 (L) 2 (OH) 2 (L= N, N′‐bis (2, 6‐dimethyl) phenylformamidinate) and study its …
AuII2 (L) 2 (OH) 2 (L= N, N′‐bis (2, 6‐dimethyl) phenylformamidinate) and study its …