Catalysts that efficiently transfer hydrogen for storage in organic hydrogen carriers are key for more sustainable generation and use of hydrogen. New research identifies activity descriptors that can accelerate novel catalyst development.

Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.

1-propanol converts from a monomer into a trimer at aluminum sites within zeolite pores.

The first study modeling the mechanism of hydrated electron formation from aqueous iodide.

Studying single crystal reactions provides molecular-level insight into catalytic processes.

Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.

Water affects the intermediates present on the surface of a metal oxide catalyst during ketonization.

A combined experimental and computational approach showed that the hydration shell of hydroxide has a four-coordinate binding.

A new system can convert common plastics into valuable fuel molecules.

Within zeolite pores, rates of alcohol dehydration increase with ionic strength until reaching a maximum and then decreasing.

In a water-containing system, the open circuit potential stabilizes positively charged species and lowers the energy barrier of the reaction.

A new deep learning approach allows researchers to rapidly analyze three-dimensional representations of multi-component catalysts.

Using electrocatalysis offers a different path for reactions involving polar groups.

Where molybdenum dopants sit within catalytic material affects catalysis at a mechanistic level.

Researchers isolated a molecular copper hydride monomer for the first time.

A new simple and scalable synthesis produces nanoparticle assemblies that can perform catalytic hydrogen sensing at room temperature for the first time.

A study that combined experiments and theory showed how model enzymes control challenging reactions involving highly reactive carbocations.

By decreasing the amount of precious metal in a catalyst, the system increased its efficiency and selectivity for breaking apart plastics.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.

The size of the alkali metal within the material influences the crystallization pathway.