Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …

The design of heterogeneous catalysts is necessarily surface‐focused, generally achieved
via optimization of adsorption energy and microkinetic modelling. A prerequisite is to ensure …

High-throughput data generation methods and machine learning (ML) algorithms have
given rise to a new era of computational materials science by learning the relations between …

Conspectus Atomically precise and highly selective surface reactions are required for
advancing microelectronics fabrication. Advanced atomic processing approaches make use …

Combining materials science, artificial intelligence (AI), physical chemistry, and other
disciplines, materials informatics is continuously accelerating the vigorous development of …

Modeling in heterogeneous catalysis requires the extensive evaluation of the energy of
molecules adsorbed on surfaces. This is done via density functional theory but for large …

Computational catalysis is playing an increasingly significant role in the design of catalysts
across a wide range of applications. A common task for many computational methods is the …

In the last few decades, the research community has witnessed a renewed and increasing
interest in electrocatalysis as a powerful tool to sustainably produce chemicals and fuels …

Catalysis is crucial for clean energy, green chemistry, and environmental remediation, but
traditional methods rely on expensive and scarce precious metals. This review addresses …

To achieve carbon neutrality, electrocatalysis has the potential to be applied in the
technological upgrading of numerous industries. Therefore, the search for high-performance …