Sustainable energy generation calls for a shift away from centralized, high-temperature,
energy-intensive processes to decentralized, low-temperature conversions that can be …

Big data and artificial intelligence has revolutionized science in almost every field–from
economics to physics. In the area of materials science and computational heterogeneous …

The active sites of heterogeneous catalysts can be difficult to identify and understand, and,
hence, the introduction of active sites into catalysts to tailor their function is challenging …

Materials databases generated by high-throughput computational screening, typically using
density functional theory (DFT), have become valuable resources for discovering new …

To optimize the performance of catalytic materials, it is paramount to elucidate the
dependence of the chemical reactivity on the atomic arrangement of the catalyst surface …

At present, alloys have broad application prospects in heterogeneous catalysis, due to their
various catalytic active sites produced by their vast element combinations and complex …

Volcano plots and scaling relations are commonly used to design catalysts and understand
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …

We postulate generalized principles for determining catalytic descriptors like the adsorption
energy of CO*, across interfacial active sites of gold catalysts having varying coordination …

The rapid growth of methods emerging in the past decade for synthesis of “designer”
catalysts—ranging from the size and shape-selected nanoparticles to mass-selected …

Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale
factors, ranging from the catalysts' local morphology to the presence of high adsorbate …