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.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

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.

Highly precise and controllable single-atom catalysts are affected by reaction conditions, which can alter the bonding around the atoms and the activity.

PNNL and University of Texas at El Paso leverage partnership and joint appointment program for a laboratory directed research and development project.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

PNNL researchers outline open problems in different scientific areas in the Journal of Combinatorics.

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.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

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

Newly developed models can help rapidly optimize systems to meet the need for rapidly deployable commercial carbon capture.

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.

HiSVSIM enables large-scale quantum simulations through graph partitioning.

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