Recent advances in rare-earth-based materials for electrocatalysis

X Wang, Y Tang, JM Lee, G Fu - Chem Catalysis, 2022 - cell.com
The past several years have witnessed great progress in electrocatalytic applications of
transition-metal-based materials through electronic modulation resulting from dd and dp …

Design of Single-Atom Catalysts and Tracking Their Fate Using Operando and Advanced X-ray Spectroscopic Tools

BB Sarma, F Maurer, DE Doronkin… - Chemical …, 2022 - ACS Publications
The potential of operando X-ray techniques for following the structure, fate, and active site of
single-atom catalysts (SACs) is highlighted with emphasis on a synergetic approach of both …

Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO2 single-atom catalyst

Z Chen, Z Liu, X Xu - Nature Communications, 2023 - nature.com
Hemilability is an important concept in homogeneous catalysis where both the reactant
activation and the product formation can occur simultaneously through a reversible opening …

The genesis of molecular volcano plots

MD Wodrich, B Sawatlon, M Busch… - Accounts of chemical …, 2021 - ACS Publications
Conspectus For the past two decades, linear free energy scaling relationships and volcano
plots have seen frequent use as computational tools that aid in understanding and …

Proton-Coupled Electron Transfer Mechanisms for CO2 Reduction to Methanol Catalyzed by Surface-Immobilized Cobalt Phthalocyanine

P Hutchison, LE Smith, CL Rooney… - Journal of the …, 2024 - ACS Publications
Immobilized cobalt phthalocyanine (CoPc) is a highly promising architecture for the six-
proton, six-electron reduction of CO2 to methanol. This electroreduction process relies on …

Reactivity Prediction of Cu-Catalyzed Halogen Atom Transfer Reactions Using Data-Driven Techniques

F Lorandi, M Fantin, H Jafari, A Gorczynski… - Journal of the …, 2023 - ACS Publications
In catalysis, linear free energy relationships (LFERs) are commonly used to identify reaction
descriptors that enable the prediction of outcomes and the design of more effective catalysts …

Thermodynamic and Kinetic Activity Descriptors for the Catalytic Hydrogenation of Ketones

A Chirila, Y Hu, JC Linehan, DA Dixon… - Journal of the …, 2024 - ACS Publications
Activity descriptors are a powerful tool for the design of catalysts that can efficiently utilize H2
with minimal energy losses. In this study, we develop the use of hydricity and H–self …

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

R Laplaza, S Das, MD Wodrich, C Corminboeuf - Nature Protocols, 2022 - nature.com
Volcano plots and activity maps are powerful tools for studying homogeneous catalysis.
Once constructed, they can be used to estimate and predict the performance of a catalyst …

Breaking the volcano-shaped relationship for highly efficient electrocatalytic nitrogen reduction: a computational guideline

D Gao, D Yi, C Sun, Y Yang… - ACS applied materials & …, 2022 - ACS Publications
The volcano-shaped relationship is very common in electrocatalytic nitrogen reduction
reaction (e-NRR) and is usually caused by the competition between the first and last …

Clear‐Box Machine Learning for Virtual Screening of 2D Nanozymes to Target Tumor Hydrogen Peroxide

XJ Gao, J Yan, JJ Zheng, S Zhong… - Advanced Healthcare …, 2023 - Wiley Online Library
Targeting tumor hydrogen peroxide (H2O2) with catalytic materials has provided a novel
chemotherapy strategy against solid tumors. Because numerous materials have been …