The role of dynamics in heterogeneous catalysis: Surface diffusivity and N decomposition on Fe(111).

Dynamics has long been recognized to play an important role in heterogeneous catalytic processes. However, until recently, it has been impossible to study their dynamical behavior at industry-relevant temperatures. Using a combination of machine learning potentials and advanced simulation techniques, we investigate the cleavage of the N[Formula: see text] triple bond on the Fe(111) surface.

Programmable catalysis by support polarization: elucidating and breaking scaling relations.

The Sabatier principle and the scaling relations have been widely used to search for and screen new catalysts in the field of catalysis. However, these powerful tools can also serve as limitations of catalyst control and breakthrough. To overcome this challenge, this work proposes an efficient method of studying catalyst control by support polarization from first-principles.

Change in the Nature of ZSM-5 Zeolite Depending on the Type of Metal Adsorbent-The Analysis of DOS and Orbitals for Iron Species.

Transition-metal-modified zeolites have recently gained the greatest interest among scientists. Ab initio calculations within the density functional theory were used. The exchange and correlation functional was approximated with the Perdew-Burke-Ernzerhof (PBE) functional.

The Evolution of the Ammonia Synthesis Catalyst 'AmoMax®-CASALE'.

Despite the Haber-Bosch process being more than 100 years old, only incremental improvements have been achieved until recently. Now, by combining the catalyst expertise of CLARIANT and the engineering knowledge of CASALE, a breakthrough has been realized. AmoMax®-Casale is a new ammonia synthesis catalyst jointly developed by Casale and Clariant particularly for use in Casale ammonia converters.

Hydrothermal extraction of hemicellulose: from lab to pilot scale.

A flow-through reactor for hemicelluloses extraction with hot pressurized water was scaled with a factor of 73. System performance was evaluated by comparing the temperature profile, extraction yield and kinetics of the two systems, performing experiments at 160 and 170°C, 11barg for 90min, using catalpa wood as raw material. Hemicellulose yields were 33.