Volume 1 Issue 5, May 2018

Industrial research of new catalysts has benefited from both insight and predictions from first-principles calculations. We now find ourselves on the brink of a digital transformation where multiscale approaches and machine-learning methods promise to revolutionize the field.

Guiding principles for the design of novel catalysts are key to developing new synthesis approaches. Now, a general principle has been defined to predict the reactivity for the hydrogen cycle of atomically dispersed metals on carbon supports.

Reactive metal–support interactions are generally considered characteristic of oxide supports. Now, two-dimensional niobium carbide, a member of the MXenes family, has been used as a platinum support providing an active water-gas shift catalyst via reduction-induced formation of stable, catalytically active Nb–Pt nanoparticles.

Homogeneous, heterogeneous and enzyme catalysts each provide distinct advantages and disadvantages. This Perspective discusses important approaches, benefits and challenges of constructing hybrid catalysts, revealing their potential to improve various catalytic processes.

The main hurdle to the deployment of carbon nanotubes in the electronics industry is the requirement of obtaining pure semiconductor nanotube horizontal arrays. Here, a method is presented to prepare highly pure semiconductor nanotubes by switching the direction of an applied electric field during synthesis.

Access to renewable hydrogen represents an important target for the success of the hydrogen economy. Now, a one-pot method is presented for the conversion of cellulosic biomass into hydrogen via formic acid as the intermediate, followed by its application to a fuel cell.

Energy-based descriptors have proven very successful in recent years despite their impracticality from an experimental viewpoint. Here, a universal descriptor based only on electronegativities and coordination numbers is put forward to predict the activity of carbon-based single-metal-atom catalysts for three of the most important electrocatalytic reactions. This descriptor can be extended to metal–macrocycle complexes with similar coordination environments.

Reactive metal–support interactions can tune the activity of heterogeneous catalysts, but have mainly been reported for oxide supports. Now, the metal–support interaction of platinum with MXenes at moderate temperature is reported, using the water-gas shift reaction as an example to showcase the properties of a representative catalyst.

Methane borylation allows for the functionalization of an otherwise unreactive compound, enabling its use as a one-carbon building block; however, competing diborylation presents a selectivity issue. Now, a metal–organic-framework-based catalyst highly selective for monoborylation is reported. The selectivity is due to the reaction taking place within the catalyst pores, which excludes the formation of the larger diborlyated product.

Catalytic oxybromination is an important strategy for the upgrade of methane. Here, Pérez-Ramírez and co-workers employ operando photoelectron photoion coincidence spectroscopy as well as kinetic analyses and molecular simulations to unravel the complex reaction mechanism.