PNNL computing experts Robert Rallo and Court Corley contribute their knowledge to a recent DOE report on applications of AI to energy, materials, and the power grid.

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.

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.

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

Recovery Simulator and Analysis tool further strengthens PNNL’s short-term resilience planning efforts for Puerto Rico.

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

ExaGO, a power grid simulation and optimization platform developed at PNNL is the first of its kind to run on Frontier.

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

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.

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 process developed at PNNL that converts biomass and waste into a chemical intermediate or into gasoline, diesel, and jet fuel is available for commercial licensing.

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.