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: Systems, methods, and storage media for arranging a plurality of cells in a vehicle battery pack are disclosed. A method includes receiving, by a processing device, data pertaining to cells within a battery pack installed in each vehicle of a fleet of vehicles, the data received from at least one of each vehicle in the fleet and one or more battery testing devices, providing, by the processing device, the data to a machine learning server, directing, by the processing device, the machine learning server to generate a predictive model, the predictive model based on machine learning of the data, estimating, by the processing device, one or more electrical characteristics of each cell to be included in the vehicle battery pack based on the predictive model, and directing, by the processing device, an arrangement of the cells within the battery pack based on the electrical characteristics.

Abstract: Systems, methods, and storage media for optimizing performance of a vehicle battery pack are disclosed. A method includes receiving data pertaining to cells within a battery pack installed in each vehicle of a fleet of vehicles, the data received from at least one of each vehicle, providing the data to a machine learning server, and directing the machine learning server to generate a predictive model. The predictive model is based on machine learning of the data. The method further includes providing the predictive model to each vehicle, the predictive model providing instructions for adjusting configuration parameters for each of the cells in the battery pack such that the battery pack is optimized for a particular use, and directing each vehicle to optimize performance of the vehicle battery pack based on the predictive model.

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.

Abstract: An existing materials database (EMDB) is a compilation of inorganic materials with composition and crystal structures known from prior experimental synthesis and characterization reports, or from ab initio or other computational studies, and includes a composition, structure, and stability value for each material. A hypothetical materials database (HMDB) is an extremely large compilation of materials of unknown stability and synthesizability, with no explicitly available or accessible prior experimental or computational report of their structure-composition combinations. An automated process for efficiently expanding the size of an EMDB includes a cyclical sub-process in which a rapid algorithm provides preliminary stability estimates for hypothetical materials selected from an HMDB, and those materials with a favorable stability prediction undergo a full ab initio analysis to obtain quantitative stability values and are then added to the EMDB.

Abstract: Systems, methods, and storage media for arranging a plurality of cells in a vehicle battery pack are disclosed. A method includes receiving, by a processing device, data pertaining to cells within a battery pack installed in each vehicle of a fleet of vehicles, the data received from at least one of each vehicle in the fleet and one or more battery testing devices, providing, by the processing device, the data to a machine learning server, directing, by the processing device, the machine learning server to generate a predictive model, the predictive model based on machine learning of the data, estimating, by the processing device, one or more electrical characteristics of each cell to be included in the vehicle battery pack based on the predictive model, and directing, by the processing device, an arrangement of the cells within the battery pack based on the electrical characteristics.

Abstract: Systems, methods, and storage media for generating a predicted discharge profile of a vehicle battery pack are disclosed. A method includes receiving, by a processing device, data pertaining to cells within a battery pack installed in each vehicle of a fleet of vehicles operating under a plurality of conditions, the data received from at least one of each vehicle in the fleet of vehicles, providing, by the processing device, the data to a machine learning server, directing, by the processing device, the machine learning server to generate a predictive model, the predictive model based on machine learning of the data, generating, by the processing device, the predicted discharge profile of the vehicle battery pack from the predictive model, and providing the discharge profile to an external device.

Abstract: Systems, methods, and storage media for optimizing performance of a vehicle battery pack are disclosed. A method includes receiving data pertaining to cells within a battery pack installed in each vehicle of a fleet of vehicles, the data received from at least one of each vehicle, providing the data to a machine learning server, and directing the machine learning server to generate a predictive model. The predictive model is based on machine learning of the data. The method further includes providing the predictive model to each vehicle, the predictive model providing instructions for adjusting configuration parameters for each of the cells in the battery pack such that the battery pack is optimized for a particular use, and directing each vehicle to optimize performance of the vehicle battery pack based on the predictive model.

Abstract: Systems, methods, and storage media for determining a target charging level of a battery pack for a drive route are disclosed. A method includes receiving data pertaining to cells within a battery pack installed in each vehicle of a fleet of vehicles, the data received from at least one of each vehicle in the fleet of vehicles, providing the data to a machine learning server, directing the machine learning server to generate a predictive model, the predictive model based on machine learning of the data, receiving a vehicle route request from the vehicle, the vehicle route request corresponding to the drive route, estimating travel conditions of the vehicle based on the route request, determining a temperature of the battery pack in the vehicle, determining a target battery charging level based on the predictive model, the travel conditions, and the temperature, and providing the target battery charging level to the vehicle.

Abstract: One aspect of the disclosure relates to systems and methods for determining probabilities of successful synthesis of materials in the real world at one or more points in time. The probabilities of successful synthesis of materials in the real world at one or more points in time can be determined by representing the materials and their pre-defined relationships respectively as nodes and edges in a network form, and computation of the parameters of the nodes in the network as input to a classification model for successful synthesis. The classification model being configured to determine probabilities of successful synthesis of materials in the real world at one or more points in time.

Abstract: Cathode coatings for lithium ion batteries, cathodes coated with the coatings, and lithium ion batteries incorporating the coated cathodes are provided. The coatings, which are composed of binary, ternary, and higher order metal oxides and/or metalloid oxides, can reduce the hydrofluoric acid (HF)-induced degradation of the electrolyte and/or cathodes, thereby improving the performance of lithium ion batteries, relative to lithium ion batteries that employ bare cathodes.

Abstract: Methods for extracting lithium from solutions containing lithium ions via reversible cation exchange with H+ are provided. The methods utilize metal oxide or metalloid oxide cation exchange materials having an active sublattice that preferentially bind Li+ cations, relative to both H+ and Na+, in a sample solution and preferentially bind H+, relative to Li+, in an acidic solution.

Abstract: An existing materials database (EMDB) is a compilation of inorganic materials with composition and crystal structures known from prior experimental synthesis and characterization reports, or from ab initio or other computational studies, and includes a composition, structure, and stability value for each material. A hypothetical materials database (HMDB) is an extremely large compilation of materials of unknown stability and synthesizability, with no explicitly available or accessible prior experimental or computational report of their structure-composition combinations. An automated process for efficiently expanding the size of an EMDB includes a cyclical sub-process in which a rapid algorithm provides preliminary stability estimates for hypothetical materials selected from an HMDB, and those materials with a favorable stability prediction undergo a full ab initio analysis to obtain quantitative stability values and are then added to the EMDB.

Abstract: Cathode coatings for lithium ion batteries, cathodes coated with the coatings, and lithium ion batteries incorporating the coated cathodes are provided. The coatings, which are composed of binary, ternary, and higher order metal oxides and/or metalloid oxides, can reduce the hydrofluoric acid (HF)-induced degradation of the electrolyte and/or cathodes, thereby improving the performance of lithium ion batteries, relative to lithium ion batteries that employ bare cathodes.

Abstract: Methods for extracting lithium from solutions containing lithium ions via reversible cation exchange with H+ are provided. The methods utilize metal oxide or metalloid oxide cation exchange materials having an active sublattice that preferentially bind Li+ cations, relative to both H+ and Na+, in a sample solution and preferentially bind H+, relative to Li+, in an acidic solution.