Computational methods in heterogeneous catalysis
The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …
holds immense promise for the fundamentals-based bottom-up design of novel …
Exploring catalytic reaction networks with machine learning
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 …
tools available for gaining detailed mechanistic insight into heterogeneous catalytic …
Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation
Ammonia is a critical component in fertilizers, pharmaceuticals, and fine chemicals and is an
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …
[HTML][HTML] Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides
Z Wang, WA Goddard III, H Xiao - Nature Communications, 2023 - nature.com
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 …
Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries
The stabilization of transition metals as isolated centres with high areal density on suitably
tailored carriers is crucial for maximizing the industrial potential of single-atom …
tailored carriers is crucial for maximizing the industrial potential of single-atom …
[HTML][HTML] Synergy of dual-atom catalysts deviated from the scaling relationship for oxygen evolution reaction
C Fang, J Zhou, L Zhang, W Wan, Y Ding… - Nature …, 2023 - nature.com
Dual-atom catalysts, particularly those with heteronuclear active sites, have the potential to
outperform the well-established single-atom catalysts for oxygen evolution reaction, but the …
outperform the well-established single-atom catalysts for oxygen evolution reaction, but the …
Density functional theory calculations for insight into the heterocatalyst reactivity and mechanism in persulfate-based advanced oxidation reactions
Advanced oxidation processes (AOPs) based on persulfates such as peroxymonosulfate
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …
Linear paired electrochemical valorization of glycerol enabled by the electro-Fenton process using a stable NiSe2 cathode
Electrochemical valorization of surplus biomass-derived feedstocks, such as glycerol, into
high-value chemicals offers a sustainable route for utilization of biomass resources and …
high-value chemicals offers a sustainable route for utilization of biomass resources and …
[HTML][HTML] Manipulating local coordination of copper single atom catalyst enables efficient CO2-to-CH4 conversion
Y Dai, H Li, C Wang, W Xue, M Zhang, D Zhao… - Nature …, 2023 - nature.com
Electrochemical CO2 conversion to methane, powered by intermittent renewable electricity,
provides an entrancing opportunity to both store renewable electric energy and utilize …
provides an entrancing opportunity to both store renewable electric energy and utilize …
First-principles design of a single-atom–alloy propane dehydrogenation catalyst
The complexity of heterogeneous catalysts means that a priori design of new catalytic
materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it …
materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it …