First-row transition metal (de) hydrogenation catalysis based on functional pincer ligands
L Alig, M Fritz, S Schneider - Chemical reviews, 2018 - ACS Publications
The use of 3d metals in de/hydrogenation catalysis has emerged as a competitive field with
respect to “traditional” precious metal catalyzed transformations. The introduction of …
respect to “traditional” precious metal catalyzed transformations. The introduction of …
The sabatier principle in electrocatalysis: Basics, limitations, and extensions
The Sabatier principle, which states that the binding energy between the catalyst and the
reactant should be neither too strong nor too weak, has been widely used as the key …
reactant should be neither too strong nor too weak, has been widely used as the key …
Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides
Oxygen evolution reaction (OER) is of crucial importance to sustainable energy and
environmental engineering, and layered double hydroxides (LDHs) are among the most …
environmental engineering, and layered double hydroxides (LDHs) are among the most …
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
On the basis of constraints from reported experimental observations and density functional
theory simulations, we propose a mechanism for the reduction of CO2 to C2 products on …
theory simulations, we propose a mechanism for the reduction of CO2 to C2 products on …
On the Interpretation of Deuterium Kinetic Isotope Effects in C H Bond Functionalizations by Transition‐Metal Complexes
EM Simmons, JF Hartwig - Angewandte Chemie International …, 2012 - Wiley Online Library
A detailed understanding of the mechanism by which a chemical reaction proceeds enables
one to control and improve a given synthetic process. Only by understanding the factors that …
one to control and improve a given synthetic process. Only by understanding the factors that …
% V Bur index and steric maps: from predictive catalysis to machine learning
Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …
atoms or groups of atoms in molecules. They are important in determining the reactivity …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Transition Metal (Co, Ni, Fe, Cu) Single‐atom catalysts anchored on 3D nitrogen‐doped porous carbon nanosheets as efficient oxygen reduction electrocatalysts for …
Exploring highly active and cost‐efficient single‐atom catalysts (SACs) for oxygen reduction
reaction (ORR) is critical for the large‐scale application of Zn–air battery. Herein, density …
reaction (ORR) is critical for the large‐scale application of Zn–air battery. Herein, density …
Computational studies of carboxylate-assisted C–H activation and functionalization at group 8–10 transition metal centers
Computational studies on carboxylate-assisted C–H activation and functionalization at
group 8–10 transition metal centers are reviewed. This Review is organized by metal and …
group 8–10 transition metal centers are reviewed. This Review is organized by metal and …