Submitted by Bill Tumas Affiliation NREL Harnessing Metastability for Adaptive Synthesis, Self- repair and novel functionality Opportunity (WHY?) Impact (SO WHAT?) Timeliness (WHY NOW?) • Starting to predict reaction conditions by prediction of possible phases and chemical potentials (processing conditions) but do not yet address how to make it. • The evolution of functional materials under operating conditions is now possible because of advances in the synthesis of designed structures via templating and kinetic control. • In position to control additional inhomogeneities that bring functionality. These materials form a platform for advancing the synthesis of materials that are imperfect by design; the imperfections imparting new functionality that ideally persist or regenerate under operating conditions. • Many important functional materials (e.g., catalysts, photocatalysts, batteries) and more are needed, and existing synthetic methods are largely trial and error. • With advances in controlled synthesis of Enables s new control of materials of importance to BES e.g. heterogeneous catalysts, that will have enhanced yields at higher selectivity Enables stem cell concept for materials synthesis—universal building blocks that transform with the harnessing fluctuations. With this approach we can controllably build in the needed differentiation into materials synthesis. Our stimuli to trigger and implement differentiation are operating conditions Approaches (HOW?) and Starting from metastable building blocks create functional architectures, extending the synthesis into operation. • Controlling reaction parameters determines which reaction curve is selected and ehich functionality is acquired • Use theory to predict energetics of metastable materials for specific compositions. • Accurate and dynamic computational tools that identify robust metastable states and their propertiesp • ID structure/composition are responsible for functionality • Characterize materials using advances in in operando characterization withlight sources, AC- STEM, scanning probe, including in operando. • Characterization tools under realistic operating conditions, including stimuli such as light, electricity, pressure and temperature • Synthesis tools Many valuable functional materials are highly nonuniform and metastable; synthesis is by trial and error. Scientific basis for synthesis would have major impact. Little effort has been focused on controlled growth of complex nanoscale building blocks with built in inhomogeneities. How do we Incorporate metastability into materials by design in order to control and synthesize inhomogeneities (local structure/composition) that create functionality? How do we assemble these metastable building blocks into functional gradient architectures?

Submitted by Bill Tumas Affiliation NREL Harnessing Metastability for Adaptive Synthesis, Self-repair and novel functionality Opportunity (WHY?) Impact

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Submitted by Bill TumasAffiliation NREL

Harnessing Metastability for Adaptive Synthesis, Self-repair and novel functionality

Opportunity (WHY?)

Impact (SO WHAT?)

Timeliness (WHY NOW?) • Starting to predict reaction conditions by prediction of possible phases

and chemical potentials (processing conditions) but do not yet address how to make it.

• The evolution of functional materials under operating conditions is now possible because of advances in the synthesis of designed structures via templating and kinetic control.

• In position to control additional inhomogeneities that bring functionality. These materials form a platform for advancing the synthesis of materials that are imperfect by design; the imperfections imparting new functionality that ideally persist or regenerate under operating conditions.

• Many important functional materials (e.g., catalysts, photocatalysts, batteries) and more are needed, and existing synthetic methods are largely trial and error.

• With advances in controlled synthesis of nanoscale objects In particular we are in the position to tailor nanoscale interactions that govern incorporation of building blocs into functional architectures

Enables s new control of materials of importance to BES e.g. heterogeneous catalysts, that will have enhanced yields at higher selectivityEnables stem cell concept for materials synthesis—universal building blocks that transform with the harnessing fluctuations. With this approach we can controllably build in the needed differentiation into materials synthesis. Our stimuli to trigger and implement differentiation are operating conditionsMany improved and new materials used for energy conversion, storage and utilization would emerge.

Approaches (HOW?) and Starting from metastable building blocks create functional architectures, extending the synthesis into operation. • Controlling reaction parameters determines which reaction curve is

selected and ehich functionality is acquired • Use theory to predict energetics of metastable materials for specific

compositions. • Accurate and dynamic computational tools that identify robust

metastable states and their propertiesp• ID structure/composition are responsible for functionality• Characterize materials using advances in in operando characterization

withlight sources, AC-STEM, scanning probe, including in operando.• Characterization tools under realistic operating conditions, including

stimuli such as light, electricity, pressure and temperature• Synthesis tools

Many valuable functional materials are highly nonuniform and metastable; synthesis is by trial and error. Scientific basis for synthesis would have major impact. Little effort has been focused on controlled growth of complex nanoscale building blocks with built in inhomogeneities. How do we Incorporate metastability into materials by design in order to control and synthesize inhomogeneities (local structure/composition) that create functionality? How do we assemble these metastable building blocks into functional gradient architectures?