Single-atom catalysis in advanced oxidation processes for environmental remediation
Emerging single atom catalysts (SACs), especially carbon-based SACs are appealing
materials in environmental catalysis because of their ultrahigh performances, environmental …
materials in environmental catalysis because of their ultrahigh performances, environmental …
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 …
Recent advances in the use of nitrogen-doped carbon materials for the design of noble metal catalysts
Noble metals nanoparticles (NPs) and single atoms (SAs) supported on nitrogen-doped
carbon (NC) materials display remarkable activity and selectivity in a wide variety of …
carbon (NC) materials display remarkable activity and selectivity in a wide variety of …
Metal-support interaction for heterogeneous catalysis: from nanoparticles to single atoms
With the downsizing of metal sizes (nanoparticles, nanoclusters, and single atoms), the
catalytic behaviors of supported metal species change significantly for various chemical …
catalytic behaviors of supported metal species change significantly for various chemical …
Using Computational Chemistry to Reveal Nature's Blueprints for Single-Site Catalysis of C–H Activation
The challenge of activating inert C–H bonds motivates a study of catalysts that draws from
what can be accomplished by natural enzymes and translates these advantageous features …
what can be accomplished by natural enzymes and translates these advantageous features …
Designing in the face of uncertainty: exploiting electronic structure and machine learning models for discovery in inorganic chemistry
Recent transformative advances in computing power and algorithms have made
computational chemistry central to the discovery and design of new molecules and …
computational chemistry central to the discovery and design of new molecules and …
Seeing is believing: Experimental spin states from machine learning model structure predictions
Determination of ground-state spins of open-shell transition-metal complexes is critical to
understanding catalytic and materials properties but also challenging with approximate …
understanding catalytic and materials properties but also challenging with approximate …
Toward multicomponent single-atom catalysis for efficient electrochemical energy conversion
Single-atom catalysts (SACs) have recently emerged as the ultimate solution for overcoming
the limitations of traditional catalysts by bridging the gap between homogeneous and …
the limitations of traditional catalysts by bridging the gap between homogeneous and …
A transferable recommender approach for selecting the best density functional approximations in chemical discovery
Approximate density functional theory has become indispensable owing to its balanced cost–
accuracy trade-off, including in large-scale screening. To date, however, no density …
accuracy trade-off, including in large-scale screening. To date, however, no density …
[HTML][HTML] Phthalocyanine-supported single-atom catalysts as a promising bifunctional electrocatalyst for ORR/OER: A computational study
X Li, Z Wang, Z Su, Z Zhao, Q Cai, J Zhao - ChemPhysMater, 2022 - Elsevier
Developing excellent performance catalysts for the oxygen reduction reaction (ORR) and
oxygen evolution reaction (OER) is fundamental for the commercialization of energy …
oxygen evolution reaction (OER) is fundamental for the commercialization of energy …