Themed collection 25 years of The Netherlands’ Catalysis and Chemistry Conference (NCCC)

To achieve chemical accuracy methods for dissociative chemisorption on metals must use adjustable hybrid density functionals fitted to barriers computed with first principles methods, and dynamics methods accurately describing non-adiabatic effects.

2Analytic evidence is given on how polyunsaturated fatty acids considerably reduce the activity of the homogeneously catalysed hydroformylation of technical-grade oleochemicals.

High-throughput experimentation and computational chemistry were used to build machine learning models for Rh-catalyzed asymmetric olefin hydrogenation, identifying numerous factors affecting the accuracy of selectivity and reactivity predictions.

Genesys-Cat facilitates automated microkinetic model development for catalytic reactions based on a rule-based reaction network generator and enhanced Bayesian optimization.

Selective C₂H₄ synthesis from a nanosecond pulsed CH₄ plasma followed by catalytic C₂H₂ hydrogenation: micro-kinetic modelling and reactor performance.

Minimizing pressure drop is essential for high productivity, energy efficiency, and catalyst longevity in hydrogenation reactors, shown in a downflow adiabatic reactor with corresponding inlet and outlet temperatures.

While Zn and Zr are selective towards CO production, the addition of Zn to ZrO₂ shifts the selectivity to methanol by inducing a phase transformation from tetragonal to cubic ZrO₂, enhancing methanol synthesis efficiency in CO₂ hydrogenation.

This study reports the conversion of CO₂ and H₂ to CO and H₂O at low temperature and low pressure (up to 203 °C, p = 3.5 bar) using plasmonic Au/CeO_2−x photocatalysts, with mildly concentrated sunlight as the sole energy source (up to 9 kW m⁻²).

Sn-β is a promising Lewis acid zeolite for carbohydrate conversion.

The inherent electrocatalytic activity of nickel boride nanocrystals was investigated in the electrochemical oxidation of a bio-based platform chemical as hydroxymethylfurfural (5-HMF) to a valuable product as furan dicarboxylic acid (FDCA).

Crystalline AgReO₄ was formed in Re-promoted Ag catalysts. The effect of Re on catalysis and EO isomerization was tested without and with the industrially relevant ethyl chloride. EO isomerization was greatly affected by both Re and Cl.

O₂ evolution activity of La_1−xSr_xFeO₃ depends on the presence of hole states below the conduction-band-minimum, whose stability is compromised by Sr-leaching.

A versatile, general-purpose, and efficient grand canonical global optimizer for clusters, interfaces, and adsorbates.

Wavelet analysis on Mo K-edge data from Mo-ZSM-5 reveals the presence of mononuclear sites after activation and subsequent zeolite collapse.

The structure of humins, a major side-product of carbohydrate biorefining, is complex and to a large extent unknown. A multitechnique characterization of an industrial humin provides new structural insights.

Thermal-assisted photocatalytic methanol conversion with water vapour over Pt/SrTiO₃ facilitates formaldehyde formation from surface-absorbed methoxy; formyl is the key intermediate in concurrent reactions, and formate poisons the catalyst.