Conspectus Microkinetic modeling based on density functional theory (DFT) derived
energetics is important for addressing fundamental questions in catalysis. The quantitative …

Metal promotion in heterogeneous catalysis requires nanoscale-precision architectures to
attain maximized and durable benefits. Herein, we unravel the complex interplay between …

In order to investigate the flocculation performance and mechanism of quaternary
ammonium cationic polyacrylamide (CPAM) on clay mineral particles. Dimethyl diallyl …

The advent of machine learning potentials (MLPs) provides a unique opportunity to access
simulation time scales and to directly compute physicochemical properties that are typically …

Pentlandites are natural ores with structural properties comparable to that of [FeNi]
hydrogenases. While this class of transition–metal sulfide materials–(Fe, Ni) 9S8–with a …

Advances in lithium–sulfur batteries (LSBs) are impeded by the inefficiency of anchoring
materials in facilitating long-term cycling and rate performance. To address this challenge …

Methane steam reforming is an important industrial process for hydrogen production,
employing Ni as a low-cost, highly active catalyst, which, however, suffers from coking due to …

Ni catalysts used in methane steam reforming (MSR) are highly susceptible to poisoning by
carbon-based species, which poses a major impediment to the productivity of industrial …

Chitosan-based flocculants represent a highly promising alternative to industrial synthetic
organic flocculants, offering exceptional environmental friendliness and efficiency. The …

Organic radical molecules are, due to their relevance for spintronics and their fundamental
interest, studied in mechanically controlled break junctions. It is often assumed that organic …