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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Thermodynamic controls on the synthesis, structure and reactivity of materials for energy (Final Report)

The major objectives have been: a) to advance and use unique calorimetric capabilities to determine the energetics of oxide and other materials having possible energy applications, with an emphasis on new materials for batteries, fuel cells and solar energy conversion, b) to understand, in terms of both macroscopic energetics and microscopic structure and bonding, the interplay of defect chemistry, oxidation-reduction, and size effects at the bulk and nanoscale in determining materials properties. This project emphasizes mixed ionic-electronic conduction materials containing transition metals of variable valence, especially perovskites and lithium containing phases, with M = Mn, Fe, Co, Ni. The thermochemistry of new families of complex halide, chalcogenide, nitride and hybrid (organic-inorganic) perovskite materials were explored. The major and unique technique employed is high temperature oxide melt solution calorimetry, with careful attention given to materials synthesis and characterization. The thermochemical studies will be coupled with structural studies, especially to characterize order-disorder phenomena by in situ high temperature diffraction techniques.

14 SOLAR ENERGY↗
DOE OSTI2020

Understanding of A-site deficiency in layered perovskites: promotion of dual reaction kinetics for water oxidation and oxygen reduction in protonic ceramic electrochemical cells

Protonic ceramic electrochemical cells (PCECs) are promising solid-state energy conversion devices which enable the conversion of energy between electricity and hydrogen at intermediate temperatures. Rapid conversion between chemical and electrical energy via PCEC technology will assist in overcoming grand challenges in energy storage. To achieve highly efficient reversible operation between hydrogen production and electricity generation, boosting water-oxidation and oxygen reduction activities of the oxygen electrode while maintaining the durable operation is one of the early-stage technical opportunities. In this study, an A-site deficient layered perovskite (PrBa 0.8 Ca 0.2 ) 0.95 Co 2 O 6–δ has been developed as an oxygen electrode for a PCEC which presents superior electrochemical performances. The electrolysis current density reached as high as –0.72 A cm –2 at 1.3 V, and a peak power density of 0.540 W cm –2 was obtained at 600 °C in electrolysis and fuel cell mode, respectively. The PCEC with the new electrode shows good durability under practical operating conditions for 160 hours in both operating modes with no observable degradation. Here, the reversibility between the electrolysis and fuel cell mode is also successfully demonstrated.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Template-stabilized oxidic nickel oxygen evolution catalysts

Earth-abundant oxygen evolution catalysts (OECs) with extended stability in acid can be constructed by embedding active sites within an acid-stable metal-oxide framework. In this paper, we report stable NiPbO x films that are able to perform oxygen evolution reaction (OER) catalysis for extended periods of operation (>20 h) in acidic solutions of pH 2.5; conversely, native NiO x catalyst films dissolve immediately. In situ X-ray absorption spectroscopy and ex situ X-ray photoelectron spectroscopy reveal that PbO 2 is unperturbed after addition of Ni and/or Fe into the lattice, which serves as an acid-stable, conductive framework for embedded OER active centers. The ability to perform OER in acid allows the mechanism of Fe doping on Ni catalysts to be further probed. Catalyst activity with Fe doping of oxidic Ni OEC under acid conditions, as compared to neutral or basic conditions, supports the contention that role of Fe 3+ in enhancing catalytic activity in Ni oxide catalysts arises from its Lewis acid properties.

25 ENERGY STORAGE↗
DOE OSTI2023

Charge separation in the photosystem II reaction center resolved by multispectral two-dimensional electronic spectroscopy

The photosystem II reaction center (PSII RC) performs the primary energy conversion steps of oxygenic photosynthesis. While the PSII RC has been studied extensively, the similar time scales of energy transfer and charge separation and the severely overlapping pigment transitions in the Qy region have led to multiple models of its charge separation mechanism and excitonic structure. Here, we combine two-dimensional electronic spectroscopy (2DES) with a continuum probe and two-dimensional electronic vibrational spectroscopy (2DEV) to study the cyt b559-D1D2 PSII RC at 77 K. This multispectral combination correlates the overlapping Qy excitons with distinct anion and pigment-specific Q x and mid-infrared transitions to resolve the charge separation mechanism and excitonic structure. Through extensive simultaneous analysis of the multispectral 2D data, we find that charge separation proceeds on multiple time scales from a delocalized excited state via a single pathway in which Pheo D1 is the primary electron acceptor, while Chl D1 and P D1 act in concert as the primary electron donor.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Comprehensive Life Cycle Analysis of Methanol Production and Methanol-to-Diesel Conversion

Methanol is a strategic chemical and intermediate in the manufacture of synthetic diesel, due to its versatility, diesel’s compatibility with existing infrastructure, and their role in industrial and transport applications. Conventional production methods for methanol, primarily steam methane reforming (SMR), rely on natural gas and are subject to the price variability due to market conditions and geopolitical events. They are also associated with greenhouse gas (GHG) emissions. Methanol and synthetic diesel production could be integrated with nuclear energy to stabilize fuel prices and insulate pricing from outside geopolitical events due to the relative stability of nuclear fuel as compared to natural gas. This could lead to increased transportation fuel security, reliability and resilience. An added benefit is the abatement of emissions when substituting nuclear energy for conventional energy from natural gas. This report presents a comprehensive life cycle analysis(LCA) framework which was developed to evaluate the GHG emissions reduction potential associated with nuclear integrated methanol production, methanol-to-diesel upgrading, and end-use combustion. Gate-to-gate methanol production and cradle-to-grave emissions were evaluated in, starting with a business-as-usual (BAU) SMR-based methanol plant, and then considering stepwise nuclear integration. Methanol-to-diesel (MTD) conversion was evaluated accounting for nuclear energy integration and hydrogen production via high-temperature steam electrolysis (HTSE) using electricity either from the grid or from a dedicated nuclear power system. This multi-step process diverts stable and reliable nuclear energy into the transportation sector by upgrading low energy dense natural gas into liquid fuels fully compatible with existing infrastructure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

New Approaches to Improved PEM Fuel Cell Catalyst Layers

Polymer-electrolyte membrane (PEM) fuel-cells are one of the most promising energy conversion technologies for renewable clean energy applications. A major challenge preventing the widespread use and commercialization of PEM fuel cells is achieving high performance with low-loadings of platinum group metal (PGM) catalysts. One of the factors driving performance limitations in the cell is the mass transport losses within the cathode catalyst layers (CCL) due to sluggish oxygen-reduction reactions occurring at the platinum-ionomer interface. Any resistance to transport of these ionic and gaseous species within the CCL results in mass-transport limitations and performance losses, especially at high current densities. It is known that mass-transport losses increase with reduced platinum loading, thereby creating a performance-cost tradeoff for fuel cells. A viable solution to reduce the transport resistances in the catalyst layers is to create new ionomers that can provide good ion and oxygen transport needed to accomplish high-performing fuel cell catalysts. Using this approach Tetramer Technologies and LBNL propose improved fuel-cell catalyst ionomers based on Tetramers proprietary polymer chemistry.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

New Approaches to Improved PEM Fuel Cell Catalyst Layers

Polymer-electrolyte membrane (PEM) fuel-cells are one of the most promising energy conversion technologies for renewable clean energy applications. A major challenge preventing their widespread commercialization is achieving high performance with lowloadings of platinum group metal (PGM) catalysts. One of the factors driving performance limitations in the cell is the mass transport losses within the cathode catalyst layers due to sluggish oxygen-reduction reactions occurring at the platinum-ionomer interface, which is believed to be linked to reduced transport of ions and oxygen. A viable solution to reduce the transport resistances in the catalyst layers is to create new ionomers that can provide good ion and oxygen transport needed to accomplish high-performing fuel cell catalysts. Characterization of transport properties of ionomers for various molecular architectures is the key step, in the effort to create and identify the optimized polymer structure with improved transport. Using this approach, Tetramer Technologies and LBNL propose improved fuel-cell catalyst ionomers based on Tetramers proprietary polymer chemistry, as highlighted under subtopic 17a Innovative Approaches Toward Discovery and Development of Improved Ionomers for Polymer Electrolyte Membrane Fuel Cell Catalyst Layer.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Performance characterization of metal-supported solid-oxide fuel cell stacks at elevated pressure

Here, in this paper, we present results on performance characterization of solid oxide fuel cell stacks at elevated pressures up to 6 bar a . Stacks are designed and built by Ceres Power, Ltd., and are rated at 1- and 5- kW e . Fuel streams include H 2 / N 2 mixtures, synthetic natural-gas reformate, and simulated anode tail-gas recycle. Elevated operating pressure serves to increase stack electrochemical performance, with the most-pronounced gains found up to 4 bar a . Pressurized operation reduces the extent of methane conversion, promoting more-uniform internal reforming and cooling within the stack. Such cooling is critical at higher-current conditions. A previously developed one dimensional computational stack model is used to provide insight into stack operation. Pressurization is found to slightly increase internal thermal gradients, while promoting more-uniform reactant-concentration profiles across the cell, reducing the likelihood of local fuel starvation. The high fuel dilution brought by anode recycle can modestly decrease stack performance; however, this decrease is recovered through elevated-pressure operation at 3 bar a . Anode recycle further promotes compositional uniformity across the cell. These results reflect that pressurized operation can promote stack performance, while potentially promoting long-term stack durability through uniformity in stack environmental conditions.

25 ENERGY STORAGE↗
DOE OSTI2022

Hybrid Solid Oxide Fuel Cell/Gas Turbine Model Development for Electric Aviation

A thermodynamic model was developed and validated to analyze a high-performance solid oxide fuel cell and gas turbine (SOFC-GT) hybrid power system for electric aviation. This study used a process simulation software package (ProMax) to study the role of SOFC design and operation on the feasibility and performance of the hybrid system. Standard modules, including compressor, turbine, heat exchanger, reforming reactor, and combustor were used from the ProMax tool suite while a custom module was created to simulate the SOFC stack. The model used an SOFC test data set as an input. Additional SOFC stack performance effects, such as pressure, temperature, and utilization of air and fuel, were added from open source data. System performance predictors were SOFC specific power, fuel-to-electricity conversion efficiency, and hybrid system efficiency. Using these input data and predictors, a static thermodynamic performance model was created that can be modified for different system configurations and operating conditions. Prior to creating the final aircraft performance model, initial demonstration models were developed to validate output results. We used the NASA SOFC model as a benchmark, which was created with their Numerical Propulsion System Simulator (NPSS) software framework. Our output results matched within 1% of both the NASA model and open source SOFC performance data. With confidence gained in the accuracy of this model, a 1-MW SOFC-GT hybrid power system was constructed for an aircraft propulsion concept. Overall hybrid system efficiencies of > 75% FTE were observed during standard 36,000 feet cruise flight conditions.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration (PCC)

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling will be used to determine each component’s sensitivities, costs, inputs, and outputs Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Acidity of surface-infiltrated binary oxides as a sensitive descriptor of oxygen exchange kinetics in mixed conducting oxides

Improving the kinetics of O 2 reduction on oxide surfaces is critical in many energy and fuel conversion technologies. Here we show that the acidity scale for binary oxides is a powerful descriptor for tuning and predicting oxygen surface exchange kinetics on mixed conducting oxides. By infiltrating a selection of binary oxides from strongly basic (Li 2 O) to strongly acidic (SiO 2 ) onto the surface of Pr 0.1 Ce 0.9 O 2-δ samples, it was possible to vary the chemical surface exchange coefficient k chem by 6 orders of magnitude, with basic oxides such as Li 2 O increasing k chem by nearly 1,000 times, with surface concentrations as low as 50 ppm impacting k chem . Strikingly, although the pre-exponential of k chem scales linearly with the acidity of the infiltrated binary oxide, there is nearly no change in the activation energy. Here, the origin of these dramatic changes is proposed to arise from the systematic increase in electron concentration at the Pr 0.1 Ce 0.9 O 2-δ surface with the decreasing acidity of the infiltrated binary oxide.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Enabling Entrained-Flow Gasification of Blends of Coal, Biomass and Plastics (Final Report)

This project demonstrated the technical feasibility of gasifying blends of coal, biomass and mixed waste plastics in a high pressure entrained-flow gasifier for production of hydrogen. This was achieved by creating slurries of coal, biomass pyrolysis liquids and liquefied plastic oil. Specific objectives of the project included (1) determining compositions of coal-biomass-plastic mixtures that produce a stable slurry suitable for pumping to high pressure, (2) designing and testing a novel burner to effectively atomize the mixed feedstock slurry in a pressurized gasifier, and (3) acquiring first-of-a-kind performance data for pressurized, oxygen-blown entrained-flow gasification of slurried blends of coal, biomass and plastic. A key focus of the project was preparation of mixtures of coal, biomass and plastic. To facilitate easy pumping to high pressure, slurries were created using (i) bioliquid resulting from a well-established rapid thermal treatment pyrolysis process, (ii) oil produced from waste plastic via an available thermal conversion process, and (iii) ground coal. Lab-scale tests were conducted to evaluate viscosity and stability/propensity for the mixtures to separate over time. Larger batches of the most promising slurry compositions were prepared and subjected to pumping studies. It was found that mixtures containing less than about 40% coal and less than about 30% plastic oil were stable and of low enough viscosity to facilitate pumping to high pressure. A high-performance hot oxygen burner (HOB) was designed and fabricated for use in an existing 1 ton/day pressurized entrained-flow gasifier. Ex-situ testing demonstrated that the HOB provides excellent atomization of the slurries and creates a very uniform and robust flame. Performance of the HOB in the gasifier was exceptional and resulted in better conversion to syngas than any previous generation of burner. Fabricating the HOB for this project was challenging due to the relatively small scale of the gasifier. Performance in larger-scale systems is expected to be even better. Gasification of mixtures of coal, bioliquid and plastic oil proved to be relatively easy. The gasifier was able to be started up, pressurized and transitioned to the blended slurry feedstock with no technical difficulty. Syngas rich in CO and H 2 , with relatively low concentrations of CO 2 , was produced. During startup and at low gasification temperatures, soot formation was observed, as is typical for gasification of petroleum-based feedstocks. No slag buildup was observed under the conditions tested. The project was successful in demonstrating the technical feasibility of the concept. Future development should broaden the range of feedstocks under consideration, more deeply explore performance of the gasifier, and evaluate scale-up and implementation strategies.

08 HYDROGEN↗
DOE OSTI2022

High‐Performance and Durable Fuel Cells using Co/Sr‐Free Fluorite‐Based Mixed Conducting (Pr,Ce)O 2‐δ Cathode

Abstract A major challenge to overcome in demonstrating solid oxide fuel cells (SOFCs) to be suitable as efficient and environmentally friendly energy conversion devices capable of addressing pressing clean energy and environmental needs is to surmount chemical and thermo‐mechanical instabilities in their operational phase. To date, perovskite‐based mixed conducting cathodes, which include inherent Co and Sr elements for enhanced reactivity and conductivity, have been intensively studied. These Co/Sr‐based oxides, however, exhibit severe thermochemical expansion and suffer from Sr surface segregation, ultimately degrading the electrode performance. Here, high‐performance and durable SOFCs are demonstrated by employing a Co/Sr‐free fluorite‐based mixed conducting (Pr,Ce)O 2‐δ (PCO) cathode eminently compatible with fluorite‐based solid electrolytes. The nanocolumnar PCO electrode developed in this study provides not only a remarkable low level of electrode resistance (e.g., ≈0.05 Ω cm 2 at 600 °C) but also exceptional long‐term stability (e.g., a degradation rate 15 times slower compared to the state‐of‐the‐art La 0.6 Sr 0.4 CoO 3‐δ perovskite). The competitive peak power densities of an anode‐supported single cell with the PCO cathode are also successively achieved, recording a value of 0.92 W cm −2 at 600 °C. These findings herald the development of new Co/Sr‐free electrodes for SOFCs at intermediate temperatures.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Inverse Consequences of the SnO 2 Protection Layers on Pt/C Catalysts in Proton-Exchange Membrane Fuel Cells

Proton-exchange membrane fuel cells (PEMFCs) are promising energy-conversion systems, offering an appealing blend of high energy efficiency and low environmental impact. However, carbon corrosion of PEMFCs is known to significantly degrade their performance, remaining a critical challenge to overcome. In this study, we applied a Nb-doped SnO 2 (Nb-SnO 2 ) nanoparticle coating on Pt/C catalysts as a protective layer, with the Sn/C ratio in the precursors varying from 0.25:1 to 2.0:1. Contradictory behaviors of the coated Pt/C catalysts were observed at different Sn/C ratios. The Sn/C = 1.0 sample exhibited improved electrochemically active surface area retention after 500 cycles of accelerated stress testing (AST) but with more significant polarization and resistance increase observed in the polarization curves. In addition, agglomeration of Nb-SnO 2 particles was observed at a higher Sn/C ratio in the AST of a membrane electrode assembly, with less shrinkage of the total thickness of the Nb-SnO 2 -coated Pt/C electrode. We speculate that formation of Nb-SnO 2 agglomerates occurs once the protective layer is broken down or the unprotected carbon surface is corroded and that these Nb-SnO 2 agglomerates increase the tortuosity of the electron pathways and significantly increase the cell polarization.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

M2CT-22IN1202096 Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy-rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling in the AspenOne Suite will be used to determine each component’s sensitivities, costs, inputs, and outputs. Dispatch modeling in the FORCE toolset will optimize the entire system and calculate the NPV for the refinery lifetime. Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

M2CT-22IN1202096 Design for Carbon Conversion Product Pathways with Nuclear Power Plant Integration

Coal is a globally abundant resource that historically has been used for power generation via combustion. As the power industry replaces coal with cleaner methods of generation, energy-rich coal could be used in other chemical and fuel applications. This study presents a coal utilization option in which coal combustion is replaced with a carbon-free nuclear power plant and the coal is upgraded to valuable products for a variety of markets. Coal is prepared for conversion first by the pyrolysis process, which will optimize solid, liquid, and gaseous products based on the market size and potential product value, maximizing the monetary value of coal. This process is designed using bituminous coal from the Appalachian region as a basis to provide a pathway to preserve or transition coal-related jobs and create new jobs associated with the clean energy transition. Process modeling in the AspenOne Suite will be used to determine each component’s sensitivities, costs, inputs, and outputs. Dispatch modeling in the FORCE toolset will optimize the entire system and calculate the NPV for the refinery lifetime. Advanced and light-water reactors are considerations to supply the heat, steam, and electricity to the process. This paper focuses on the technical and market analysis used to determine the optimal processes and product pathways for the carbon refinery. Product pathways are on activated carbon, formic acid synthesis, and methanol synthesis for further upgrading to marketable chemical and polymer products.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Solar Decarbonization of Paraffin Dehydrogenation Through Particle Heat Carriers (Final Technical Report)

This project focuses on solutions to decarbonize high-temperature catalytic processes using solar thermal heat. The primary project goal is to show the validity of a moving packed bed reactor for propane dehydrogenation using catalyst particles as the heat carrier for the reaction, which can be heated by concentrated solar energy in a particle receiver. This concept, if further developed, may provide a cost-effective pathway for converting lower value gases to important chemical precursors for industrial materials using only renewable energy. The project was divided into six tasks. In Task 1, DFT calculations were performed to understand the role of Pt and Sn in the catalytic dehydrogenation reaction. In Task 2 chemical kinetics measurements were made for several catalyst formulations at high temperatures. In Task 3, the solar absorptance of catalyst particles was compared to the absorptance of commonly used materials in particle receivers. In Task 4, numerical models were developed which could predict performance of the complete system and predict specific temperatures in the system. In Task 5, a prototype system was designed, fabricated, and tested to show the validity of the concept. Task 6 concerned project management activities. Experiments with the prototype showed repeatable thermal performance at temperatures targeted for the reaction. A limited set of tests were done with active catalyst and propane dehydrogenation, showing conversion of propane to propylene with a range of conversions and selectivities. The results are promising, and the prototype designed was reliable during testing, and the team expects that further development of the prototype would yield improved results. A numerical model framework based on coupled fluid and particle mechanics was developed with high computational efficiency using GPU calculations. The model may prove highly useful for evaluating other high-temperature particle systems. However, it was determined that simpler porous media models were good fits for the needs of the current moving packed bed concept. Data showing strong solar absorption of the particles validates the plan of using existing solar particle receivers with only a change in the particle type. Catalyst investigation showed that Pt 1 Sn 3 is the most viable candidate for developing PtSn catalysts for high temperature propane dehydrogenation, considering the balance of activity, selectivity, and deactivation. This project completed an initial study of various factors needed to incorporate a moving bed catalytic reactor for propane dehydrogenation into a concentrated solar thermal particle system. Future developments may allow this technology to be scaled up and help to use solar thermal energy to decarbonize not only the propane dehydrogenation reaction, but other gas-solid catalytic reactions at similar temperatures.

14 SOLAR ENERGY↗
DOE OSTI2024

Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO 2

The polaronic effects at the atomic level hold paramount significance for advancing the efficacy of transition metal oxides in applications pertinent to renewable energy. The lattice–distortion mediated localization of photoexcited carriers in the form of polarons plays a pivotal role in the photocatalysis. This investigation focuses on rutile TiO 2 , an important material extensively explored for solar energy conversion in artificial photosynthesis, specifically targeting the generation of green H 2 through photoelectrochemical (PEC) H 2 O splitting. By employing Hubbard-U corrected and hybrid density functional theory (DFT) methods, we systematically probe the polaronic effects in the catalysis of oxygen evolution reaction (OER) on the (110) surface of rutile TiO 2 . Theoretical understanding of polarons within the surface, coupled with simulations of OER at distinct titanium (Ti) and oxygen (O) active sites, reveals diverse polaron formation energies within the lattice sites with strong preference for bulk and surface bridge (O b ) oxygen sites. Moreover, we provide the evidence for the facilitative role of polarons in OER. Here, we find that hole polarons situated at the equatorial oxygen sites near the Ti–active site, along with bridge site hole polarons distal from the O b active site yield a small reduction in OER overpotential by ~0.06 eV and ~0.12 eV, respectively. However, subsurface, equatorial, and bridge site hole polarons significantly reduce the Ti-active site OER overpotential by ~0.4 eV through the peroxo–type oxygen pathway. We also observe that the presence of hole polarons stabilizes the *OH, *O, and *OOH intermediate species compared to the scenario without hole polarons. Overall, this study provides a detailed mechanistic insight into polaron–mediated OER, offering a promising avenue for improving the catalytic activity of transition metal oxide-based photocatalysts catering to renewable energy requisites.

14 SOLAR ENERGY↗