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.

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.

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

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.

Quantum simulators help navigate noise on GPU-based HPC systems.

A comprehensive understanding of the electronic structure of uranyl ions provides insight into the chemistry of nuclear waste and uranium separation technologies.

PNNL researchers worked to decouple the effects that solvents impose on reactions catalyzed in the liquid phase.

New research finds that reaction rates for cyclic alcohol dehydration increase as ionic strength increases, independent of reaction mechanism.

Local ionic strength within zeolite pores tailors the chemical potential of reacting molecules, leading to high cyclohexanol dehydration activity