Computational methods in heterogeneous catalysis

BWJ Chen, L Xu, M Mavrikakis - Chemical Reviews, 2020 - ACS Publications
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 …

Exploring catalytic reaction networks with machine learning

JT Margraf, H Jung, C Scheurer, K Reuter - Nature Catalysis, 2023 - nature.com
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 …

Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation

X Fu, JB Pedersen, Y Zhou, M Saccoccio, S Li… - Science, 2023 - science.org
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 …

[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 …

Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries

X Hai, S Xi, S Mitchell, K Harrath, H Xu, DF Akl… - Nature …, 2022 - nature.com
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 …

[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 …

Density functional theory calculations for insight into the heterocatalyst reactivity and mechanism in persulfate-based advanced oxidation reactions

P Zhang, Y Yang, X Duan, Y Liu, S Wang - ACS catalysis, 2021 - ACS Publications
Advanced oxidation processes (AOPs) based on persulfates such as peroxymonosulfate
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

H Sheng, AN Janes, RD Ross, H Hofstetter, K Lee… - Nature Catalysis, 2022 - nature.com
Electrochemical valorization of surplus biomass-derived feedstocks, such as glycerol, into
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 …

First-principles design of a single-atom–alloy propane dehydrogenation catalyst

RT Hannagan, G Giannakakis, R Réocreux… - Science, 2021 - science.org
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 …