First-principles-based multiscale models are ever more successful in addressing the wide
range of length and time scales over which material–function relationships evolve in …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

Platinum and palladium are frequently used as catalytic materials, for example for the
oxidation of CO. This is one of the most widely studied reactions in the field of surface …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

Many industrial catalysts contain isolated metal sites on the surface of oxide supports.
Although such catalysts have been used in a broad range of processes for more than 40 …

Single-atom catalysts (SACs) are promising atom-efficient materials, with potentially superior
performances with respect to their nanoparticulate counterparts. Because of its practical …

Cobalt carbide (Co2C) possesses high catalytic efficiency Fischer–Tropsch synthesis (FTS),
while the products selectivity appears sensitive to crystallography geometry. Since the …

Metal-based heterogeneous catalysts mostly consist of supported nanoparticles of a few
nanometers in size, since these objects provide a good compromise between exposed …

The traditional trial-and-error approach can no longer meet the surging demand for
develo** catalysts to address the grand challenges of energy and environment, while …

Bimetallic-derived catalysts have played a pivotal role in many industrially important catalytic
processes. In recent years, simultaneously upgrading the greenhouse gas CO 2 and …