Abstract: A system for predicting an electrochemical figure of merit for a material in contact with a liquid includes a processor and a memory communicably coupled to the processor. The memory stores machine-readable instructions that, when executed by the processor, cause the processor to embed an input dataset in a feature space of a machine learning module. The input dataset includes a material representation with a material composition, electrochemical parameters from a Pourbaix diagram, and chemical species of the material composition in contact with the liquid. The memory also stores machine-readable instructions that, when executed by the processor, cause the processor to predict, based at least in part on the input dataset embedded in the feature space, an electrochemical figure of merit for the material representation exposed to the liquid.

Abstract: A calcium ruthenate composition of matter includes a compound of calcium, ruthenium and oxygen with a chemical formula of CaaRubOc and with ‘a’ greater than or equal to 2.75 and less than or equal to 3.25, ‘b’ greater than or equal to 0.75 and less than or equal to 1.25, and ‘c’ greater than or equal to 5.75 and less than or equal to 6.25. The CaaRubOc is an oxygen evolution reaction catalyst, an oxygen reduction reaction catalyst, and/or a catalyst for the hydrolysis of a hydrogen containing compound.

Abstract: Methods are provided for tailoring multi-step chemical reactions having competing elementary steps using a strained catalyst. In various aspects, a layered piezo-catalytic system is provided, and may include a metal catalyst overlayer disposed on a piezo-electric substrate. The methods include applying a voltage bias to the piezo-electric substrate of the piezo-catalytic system resulting in a strained catalyst having an altered catalytic activity as a result of one or both of a compressive stress and tensile stress. The methods include exposing reagents for at least one step of the multi-step chemical reaction to the strained catalyst, and catalyzing the at least one step of the multi-step chemical reaction. In various aspects, the methods may include using an oscillating voltage bias applied to the piezo-electric substrate.

Abstract: A high surface area to mass catalyst is formed by a method that includes a Kirigami mapped cutting of a flat three metal laminate composite formed on a deposition support. Kirigami derived catalyst has a shape that provides a high surface to mass ratio and promotes the flow of a fluid containing a reagent for a reaction catalyzed by the exterior metal catalyst films of the three metal laminate composite. Structural integrity of the Kirigami derived catalyst results from a support metal film residing between two metal catalyst films. The shaping to the Kirigami derived structure involves cutting the flat three metal laminate composite to that of a Kirigami map, imposing stress on the cut structure to force a non-planar deformation, and delaminating the Kirigami derived catalyst from the deposition support.

Abstract: Material selection processes can be simulated to determine an optimal material selection process. In iterations: (1) a process selection module can select a material selection module, (2) a machine learning process can be configured to execute the material selection module, (3) the material selection module can: (a) select information about materials having known values of a material property and (b) train the machine learning process to produce the known values in response to a receipt of the information about the materials, and (4) a measure of a performance of the material selection module can be determined with respect to identifying a set of materials that includes the materials for which the known values are in a specific relationship with a threshold criterion for the material property. At a completion of the iterations and based on measures of performances of material selection modules, the optimal material selection process can be determined.

Abstract: Compositions and processes for optimizing oxygen reduction and oxygen evolution reactions are provided. Oxygen reduction and oxygen evolution catalysts include oxide compositions having a general formula a formula A2-xMOy, where x is electrochemically tuned to find optimal A content that delivers the best catalytic performance in a chemical system. The process provides the ability to find the optimal catalytic performance by tuning A and hence, the binding strength of O.

Abstract: Compositions and process for optimizing oxygen reduction and oxygen evolution reactions are provided. Oxygen reduction and oxygen evolution catalysts include oxide compositions having a general formula a formula A2-xMOy, where x is electrochemically tuned to find optimal A content that delivers the best catalytic performance in a chemical system. The process provides the ability to find the optimal catalytic performance by tuning A and hence, the binding strength of O.

Abstract: A high surface area to mass catalyst is formed by a method that includes a Kirigami mapped cutting of a flat three metal laminate composite formed on a deposition support. Kirigami derived catalyst has a shape that provides a high surface to mass ratio and promotes the flow of a fluid containing a reagent for a reaction catalyzed by the exterior metal catalyst films of the three metal laminate composite. Structural integrity of the Kirigami derived catalyst results from a support metal film residing between two metal catalyst films. The shaping to the Kirigami derived structure involves cutting the flat three metal laminate composite to that of a Kirigami map, imposing stress on the cut structure to force a non-planar deformation, and delaminating the Kirigami derived catalyst from the deposition support.

Abstract: Methods are provided for tailoring multi-step chemical reactions having competing elementary steps using a strained catalyst. In various aspects, a layered piezo-catalytic system is provided, and may include a metal catalyst overlayer disposed on a piezo-electric substrate. The methods include applying a voltage bias to the piezo-electric substrate of the piezo-catalytic system resulting in a strained catalyst having an altered catalytic activity as a result of one or both of a compressive stress and tensile stress. The methods include exposing reagents for at least one step of the multi-step chemical reaction to the strained catalyst, and catalyzing the at least one step of the multi-step chemical reaction. In various aspects, the methods may include using an oscillating voltage bias applied to the piezo-electric substrate.

Abstract: Compositions and process for optimizing oxygen reduction and oxygen evolution reactions are provided. Oxygen reduction and oxygen evolution catalysts include oxide compositions having a general formula a formula A2-xMOy, where x is electrochemically tuned to find optimal A content that delivers the best catalytic performance in a chemical system. The process provides the ability to find the optimal catalytic performance by tuning A and hence, the binding strength of O.