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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Fuel Cell Buses in U.S. Transit Fleets: Current Status 2016

This report, published annually, summarizes the progress of fuel cell electric bus development in the United States and discusses the achievements and challenges of introducing fuel cell propulsion in transit. The report provides a summary of results from evaluations performed by the National Renewable Energy Laboratory. Funding for this effort is provided by the U.S. Department of Energy's Fuel Cell Technologies Office within the Office of Energy Efficiency and Renewable Energy and by the U.S. Department of Transportation's Federal Transit Administration. The 2016 summary results primarily focus on the most recent year for each demonstration, from August 2015 through July 2016. The results for these buses account for more than 550,000 miles traveled and 59,500 hours of fuel cell power system operation. The primary results presented in the report are from three demonstrations of two different fuel-cell-dominant bus designs: Zero Emission Bay Area Demonstration Group led by Alameda-Contra Costa Transit District (AC Transit) in California; American Fuel Cell Bus Project at SunLine Transit Agency in California; and American Fuel Cell Bus Project at the University of California at Irvine.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

Minimizing Current and Voltage Losses to Reach 25% Efficient Monolithic Two-Terminal Perovskite–Silicon Tandem Solar Cells

The rapid rise in efficiency and tunable bandgap of metal-halide perovskites makes them highly attractive for use in tandems on silicon. Recently we demonstrated a perovskite–silicon monolithic two-terminal tandem with 23.6% power conversion efficiency. Here, we present work on optical optimization to improve light harvesting that includes thinning out the top transparent electrode to reduce front-surface reflection and parasitic absorption; introducing metal fingers to minimize series resistance losses; and further minimizing reflection loss with a polydimethylsiloxane (PDMS) stamp with random, pyramidal texture. Additionally, to reduce voltage loss while achieving current matching, we employ poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine] (PTAA) as a hole transport material instead of NiO x and a wider 1.68 eV bandgap perovskite composition. Furthermore, these optimizations boost the open-circuit voltage to 1.77 V and the short-circuit current density to 18.4 mA/cm 2 , culminating in a 25% efficient perovskite–silicon tandem with a 1 cm 2 active area.

14 SOLAR ENERGY↗
DOE OSTI2020

Design of BLDC Motor Diagnostic Device Based on Surge Test for Phase to Ground Fault

BLDC motor is essential in the industrial world, especially it been used for an electric vehicle. The benefit of using BLDC motor is that it has high rate efficiency and low mechanical losses. However, to know the isolation condition of winding and increase reliability, it needs to be tested. With the implementation of surge test based fault detection device of BLDC motor, the condition of BLDC motor can be monitored and maintained according to analysis of its condition. The surge test method used because it is sensitive in detecting the initial damage in the isolation failure process on stator winding. A surge voltage is generated from the Cockroft-Walton and switching circuit with capacitors. The result is analyzed using Error Area Ratio (EAR). The test result shows that the higher the value of resistance and inductance, the smaller the frequency of the surge wave. When the BLDC motor in a parallel short circuit condition, the threshold value of the EAR test-reff has a minimum value of 5.28%, an average of 13.52%, and a maximum of 28.55%.

BLDC motor↗
NASA NTRS2002

Power System for Venus Surface Exploration

A radioisotope power and cooling system is designed to provide electrical power for a probe operating on the surface of Venus. Most foreseeable electronics devices and sensors cannot operate at the 450 C ambient surface temperature of Venus. Because the mission duration is substantially long and the use of thermal mass to maintain an operable temperature range is likely impractical, some type of active refrigeration may be required to keep electronic components at a temperature below ambient. The fundamental cooling parameters are the cold sink temperature, the hot sink temperature, and the amount of heat to be removed. In this instance, it is anticipated that electronics would have a nominal operating temperature of 300 C. Due to the highly thermal convective nature of the high-density (90 bar CO2) atmosphere, the hot sink temperature was assumed to be 50 C, which provided a 500 C temperature of the cooler's heat rejecter to the ambient atmosphere. The majority of the heat load on the cooler is from the high temperature ambient surface environment on Venus, with a small contribution of heat generation from electronics and sensors. Both thermoelectric (RTG) and dynamic power conversion systems were analyzed, based on use of a standard isotope (General-purpose heat source, or GPHS) brick. For the radioisotope Stirling power converter configuration designed, the Sage model predicts a thermodynamic power output capacity of 478.1 watts, which slightly exceeds the required 469.1 watts. The hot sink temperature is 1200 C, and the cold sink temperature is 500 C. The required heat input is 1740 watts. This gives a thermodynamic efficiency of 27.48 %. It is estimated that the mechanical efficiency of the power converter design is on the order of 85 %, based on experimental measurements taken from 500-watt power class, laboratory-tested Stirling engines. The overall efficiency is calculated to be 23.36 %. The mass of the power converter is estimated at approximately 21.6 kg. Additional information is included in the original extended abstract.

Landis, Geoffrey A.↗
DOE OSTI2022

Photo-Induced Charge Transfer of Fullerene and Non-Fullerene Conjugated Polymer Blends via Ab Initio Excited-State Dynamics

Organic conjugated polymers (CPs) are promising candidates for organic photovoltaic (OPV) devices due to their unique tunable mechanical and optoelectronic performance. Over the last decade, optoelectronic properties of narrow band gap CPs as a blend with acceptor units are largely optimized, which leads to noticeable progress in OPV technology. However, their power conversion efficiency is still lower than their organic counterparts (i.e., silicon), limiting their practical usage. In this study, we employ ab initio molecular dynamics to explore photo-induced charge transfer (CT) of the diketopyrrolopyrrole-based polymer as a blend with non-fullerene (i.e., ITIC) and fullerene (i.e., PCBM) acceptor units. The results of charge carrier dynamics induced by selected photoexcitation show that hole density redistribution in space is much faster than electron relaxation. We track the relaxation rates of charge carriers over time, where the derivative of the difference between the rate of electron and hole implies the current density at zero voltage. Furthermore, this can be utilized to characterize the CT performance of CPs blended with different acceptor units. Relaxation rate results indicate that CP blend with ITIC promises a better PV performance, illustrating that the current computational approach opens the door to determine bulk heterojunctions’ electronic performance for OPV devices and narrowing down the list of potential donor–acceptor candidates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

The circular bioeconomy: a driver for system integration

Background: Human and earth system modeling, traditionally centered on the interplay between the energy system and the atmosphere, are facing a paradigm shift. The Intergovernmental Panel on Climate Change’s mandate for comprehensive, cross-sectoral climate action emphasizes avoiding the vulnerabilities of narrow sectoral approaches. Our study explores the circular bioeconomy, highlighting the intricate interconnections among agriculture, forestry, aquaculture, technological advancements, and ecological recycling. Collectively, these sectors play a pivotal role in supplying essential resources to meet the food, material, and energy needs of a growing global population. We pose the pertinent question of what it takes to integrate these multifaceted sectors into a new era of holistic systems thinking and planning. Results: The foundation for discussion is provided by a novel graphical representation encompassing statistical data on food, materials, energy flows, and circularity. This representation aids in constructing an inventory of technological advancements and climate actions that have the potential to significantly reshape the structure and scale of the economic metabolism in the coming decades. In this context, the three dominant mega-trends—population dynamics, economic developments, and the climate crisis—compel us to address the potential consequences of the identified actions, all of which fall under the four categories of substitution, efficiency, sufficiency, and reliability measures. Substitution and efficiency measures currently dominate systems modeling. Including novel bio-based processes and circularity aspects might require only expanded system boundaries. Conversely, paradigm shifts in systems engineering are expected to center on sufficiency and reliability actions. Effectively assessing the impact of sufficiency measures will necessitate substantial progress in inter- and transdisciplinary collaboration, primarily due to their non-technological nature. In addition, placing emphasis on modeling the reliability and resilience of transformation pathways represents a distinct and emerging frontier that highlights the significance of an integrated network of networks. Conclusions: Existing and emerging circular bioeconomy practices can serve as prime examples of system integration. These practices facilitate the interconnection of complex biomass supply chain networks with other networks encompassing feedstock-independent renewable power, hydrogen, CO 2 , water, and other biotic, abiotic, and intangible resources. Elevating the prominence of these connectors will empower policymakers to steer the amplification of synergies and mitigation of tradeoffs among systems, sectors, and goals.

09 BIOMASS FUELS↗
NASA NTRS2011

Sub-Shot Noise Power Source for Microelectronics

Low-current, high-impedance microelectronic devices can be affected by electric current shot noise more than they are affected by Nyquist noise, even at room temperature. An approach to implementing a sub-shot noise current source for powering such devices is based on direct conversion of amplitude-squeezed light to photocurrent. The phenomenon of optical squeezing allows for the optical measurements below the fundamental shot noise limit, which would be impossible in the domain of classical optics. This becomes possible by affecting the statistical properties of photons in an optical mode, which can be considered as a case of information encoding. Once encoded, the information describing the photon (or any other elementary excitations) statistics can be also transmitted. In fact, it is such information transduction from optics to an electronics circuit, via photoelectric effect, that has allowed the observation of the optical squeezing. It is very difficult, if not technically impossible, to directly measure the statistical distribution of optical photons except at extremely low light level. The photoelectric current, on the other hand, can be easily analyzed using RF spectrum analyzers. Once it was observed that the photocurrent noise generated by a tested light source in question is below the shot noise limit (e.g. produced by a coherent light beam), it was concluded that the light source in question possess the property of amplitude squeezing. The main novelty of this technology is to turn this well-known information transduction approach around. Instead of studying the statistical property of an optical mode by measuring the photoelectron statistics, an amplitude-squeezed light source and a high-efficiency linear photodiode are used to generate photocurrent with sub-Poissonian electron statistics. By powering microelectronic devices with this current source, their performance can be improved, especially their noise parameters. Therefore, a room-temperature sub-shot noise current source can be built that will be beneficial for a very broad range of low-power, low-noise electronic instruments and applications, both cryogenic and room-temperature. Taking advantage of recent demonstrations of the squeezed light sources based on optical micro-disks, this sub-shot noise current source can be made compatible with the size/power requirements specific of the electronic devices it will support.

Strekalov, Dmitry V.↗
DOE OSTI2015

Optoelectronic Quality and Stability of Hybrid Perovskites from MAPbI 3 to MAPbI 2 Br Using Composition Spread Libraries

The development of stable high-bandgap hybrid perovskites (HPs) with high optoelectronic quality may enable tandem solar cells with power conversion efficiencies approaching 30%. The halide composition of HPs has been observed to effect bandgap, carrier lifetime, and material stability. Here we report optoelectronic quality and stability under illumination of thousands of compositions ranging from the pure iodide (CH3NH3PbI3) to the diiodomonobromide (CH3NH3PbI2Br). Hyperspectral maps of steady-state absolute intensity photoluminescence (AIPL) are used to determine the quasi-Fermi level splitting (QFLS) at each point after synthesis. The QFLS upon first illumination increases with bandgap and reaches a maximum of 1.27 eV under 1 sun illumination intensity for a bandgap of 1.75 eV. However, the optoelectronic quality (χ), defined as the ratio of the QFLS to the maximum theoretical QFLS for bandgap, decreases with bandgap from around 88% for 1.60 eV bandgap down to 82% for 1.84 eV bandgap. Further, we show that a reversible light induced defect forms that reduces the optoelectronic quality, particularly for high-bandgap materials. Composition analysis shows that the halide to lead ratio, (I + Br)/Pb, decreases from 3 for the pure iodide to 2.5 for the diiodomonobromide, suggesting a role of halide vacancies or halide substitution defects in the light-induced instability for this synthesis route. Even with the light-induced defect, a stable QFLS of about 1.17 eV is possible. Comparing our QFLS to Voc values from HP devices reported in the literature indicates that higher open circuit voltages are possible but may require optimization of band alignment. Further, the spectral shape of the PL emission is found to be more commensurate with Franz–Keldysh broadening from local electric fields or from a screened Thomas–Fermi density of states (as opposed to a joint density of states due to Urbach disorder).

14 SOLAR ENERGY↗
DOE OSTI2022

Carbon Anode Material from Biomass Pyrolysis Oil

Lithium-ion batteries (LIB) are an important component of electric vehicles and sodium-ion batteries (SIB) are an attractive alternative for grid electric storage. We are investigating a novel approach to synthesizing the carbon anode materials for these batteries from biomass pyrolysis oil as part of conversion processes to produce biofuels. Graphite is used as anode material in LIB and is exclusively produced from petroleum residue or mined mineral carbon. We have synthesized drop-in graphite by coking the heavy residual oil from the distillation of catalytic fast pyrolysis oil and by catalytic graphitizing raw pyrolysis oil. XRD and Raman spectroscopies were used to verify the production of high purity crystalline graphite. Figure 1 shows typical XRD spectra of the bio-graphite compared to commercial material as well as the charge/discharge cycle. Graphite particle sizes and morphologies were adjusted to improve performance using jet milling and carbon coating. The bio-graphite delivered a high capacity (335 mAh/g) when tested in a graphite half-cell. Full cell coin cell experiments were also conducted to verify the observations from half-cell testing. The high value of graphite (>$9/kg) can positively impact the economics of biofuels production and can be an important part of a future circular carbon economy. We have also investigated synthesizing hard carbon from pyrolysis oil for use as anode material in SIB. These batteries are not commercially mature but have great promise in grid storage and use earth abundant elements. We have demonstrated that pyrolysis oil can be used to synthesize hard carbon, which was subsequently be used in SIB experiments. This material achieved a sodium-ion capacity of 250 mAh/g and a first cycle efficiency of 78%, with opportunities to further optimize this performance from optimizing the composition of the pyrolysis oil to shaping the hard carbon particles. As with graphite, hard carbon is a high value (> $10/kg) material that could facilitate biofuels production.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2022

Dominant Energy Carrier Transitions and Thermal Anisotropy in Epitaxial Iridium Thin Films

High aspect ratio metal nanostructures are commonly found in a broad range of applications such as electronic compute structures and sensing. The self-heating and elevated temperatures in these structures, however, pose a significant bottleneck to both the reliability and clock frequencies of modern electronic devices. Any notable progress in energy efficiency and speed requires fundamental and tunable thermal transport mechanisms in nanostructured metals. Here, in this work, time-domain thermoreflectance is used to expose cross-plane quasi-ballistic transport in epitaxially grown metallic Ir(001) interposed between Al and MgO(001). Thermal conductivities ranges from roughly 65 (96 in-plane) to 119 (122 in-plane) W m -1 K -1 for 25.5–133.0 nm films, respectively. Further, low defects afforded by epitaxial growth are suspected to allow the observation of electron–phonon coupling effects in sub-20 nm metals with traditionally electron-mediated thermal transport. Via combined electro-thermal measurements and phenomenological modeling, the transition is revealed between three modes of cross-plane heat conduction across different thicknesses and an interplay among them: electron dominant, phonon dominant, and electron–phonon energy conversion dominant. The results substantiate unexplored modes of heat transport in nanostructured metals, the insights of which can be used to develop electro-thermal solutions for a host of modern microelectronic devices and sensing structures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Evaluation of the Market Potential for DG SOFC Systems at Military Installations

The Department of Defense (DoD) is a major consumer of energy in the United States (U.S.) and is responsible for nearly 80 percent of U.S. government energy consumption. The DoD facility energy consumption profile reflects the U.S. commercial sector with electricity and natural gas accounting for nearly 80 percent of the energy consumed. The high-efficiency Solid Oxide Fuel Cell (SOFC) systems, which can support distributed generation (DG) and combined heat and power (CHP) applications, are well suited to support the DoD energy strategy and respond to the federal sustainability executive order. As a direct consequence of these policies, the DoD facility power sector was found to not only significantly supplement the early market opportunities for DG SOFC systems in the commercial sector, but also provide a significant longer-term market opportunity for commercial DG SOFC system developers. The DoD facilities power sector is capable of supporting the SOFC commercialization roadmap by providing increased production capacity that results in SOFC technology cost reduction. Apart from the expectation of typical readiness of commercially mature systems, there does not appear to be any significant issues that could hinder the market entry of SOFCs into the DoD facilities power sector. The expeditionary military bases, which are not considered in this report, provide yet another DoD market arena for DG SOFC systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Dianhydride-Modified Graphitic Carbon Nitride as a Support for Cobalt Single-Atom Photocatalysts

Graphitic carbon nitride (C 3 N 4 ) has been widely explored as a photoactive support for single-atom catalysts (SACs). In this paper, three different π-rich aromatic dianhydrides are employed to introduce molecular quantized trap states into the conduction band of C 3 N 4 to facilitate efficient charge-separation and to promote an enhanced photocatalytic CO 2 reduction response. These modified C 3 N 4 materials have been characterized structurally and spectroscopically for use as the support for Co-based SACs. In photocatalytic CO 2 reduction studies, the Co SAC on naphthalene dianhydride doped C 3 N 4 exhibited the highest activity and selectivity towards CO production among the Co SACs tested in this work. The observed improvement in photocatalytic CO 2 -to-CO conversion activity correlates with trends in photoinduced charge separation, as revealed by photoluminescence spectroscopy.

14 SOLAR ENERGY↗
DOE OSTI2023

Final Report for ARPA-E LOCOMOTIVES Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) Project

The Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) is a unique, fully integrated, open-source software tool used to evaluate strategies for cost-effectively deploying advanced locomotive technologies and associated infrastructure. ALTRIOS simulates freight-demand-driven train scheduling, mainline meet-pass planning, locomotive dynamics, train dynamics, energy conversion efficiencies, and energy storage dynamics of line-haul train operations. Because new locomotives represent a significant long-term capital investment and new technologies must be thoroughly demonstrated before deployment, this tool provides guidance on the risk/reward trade-offs and operation integration of different technology rollout strategies. An open, integrated simulation tool is valuable for identifying future research needs and making decisions on technology development, routes, and train selection. This final report details the ALTRIOS software architecture, major modules and components, and data validation process. It demonstrates the software's utility through a 30-year rollout case study targeting high penetration of advanced powertrain technologies by 2050 for two BNSF Railway routes: loaded taconite ore trains from Hibbing, Minnesota, to Superior, Wisconsin, and mixed-freight trains from Superior to Minneapolis, Minnesota.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Enhanced performance of Bi 2 S 3 /TiO 2 heterostructure composite films for solar cell applications

Day to day energy production is shifting towards renewable energy sources as these sources become more economically viable while being less polluting to operate; solar energy has become one of the major sources of renewable energy. However, it currently relies on ultra-pure silicon ingots to produce commercial silicon photovoltaics, which prevents the cost of electricity being produced to compete with non-renewable energy production. A viable low-cost alternative for silicon based cells would be dye-sensitized solar cells (DSSCs), which are easier and cheaper to manufacture as they do not require expensive and delicate raw materials to make. Moreover, they could be made semi-flexible which allows for a greater variety of applications. A DSSC consists of three components, a photo-electrode, an electrolyte and a counter-electrode. When exposed to incident light, the complex photosensitizers in the photoelectrode release electrons which are transported to the external load, leaving the photoelectrode in an oxidized state. The electrons are collected by the counter electrode and used to reduce the electrolyte. This charged electrolyte then reduces the positively charged photoelectrode, allowing the process to begin again. To improve the efficiency of this process, we explore the use of bismuth sulfide (Bi 2 S 3 ) and titanium oxide (TiO 2 ) composite as photoelectrode material and investigate their impact on the efficiency of DSSC.

14 SOLAR ENERGY↗
NASA NTRS2018

Stirling Convertor Controller Development at NASA Glenn Research Center

For nearly two decades, NASA Glenn Research Center (GRC) has been supporting the development of Radioisotope Power Systems (RPS). NASA desires higher conversion efficiency RPS options that are reliable and robust with long life design. Dynamic conversion, such as Stirling and Brayton, offer the potential for higher conversion efficiencies than current RPS but have yet to be demonstrated in a flight application. The RPS program sent out a solicitation to investigate options for dynamic conversion technologies. As a result of this solicitation, four dynamic power convertor (DPC) technologies were selected for design and three are proceeding to the fabrication phase of prototype dynamic convertors. One lesson learned from the Advanced Stirling Radioisotope Generator (ASRG) project is that controller development should be coordinated with the development of a dynamic convertor. As a result of this, NASA GRC has been utilizing hardware from past Stirling convertor projects including that of the ASRG to support controller development for the DPC's. NASA GRC has developed a strong knowledge base on both analog and digital Stirling dynamic power convertor controllers and will continue to expand and apply that knowledge to the DPC's. Over the past 15 years, controllers were developed at GRC, at Lockheed Martin (LM) and by the Johns Hopkins University/Applied Physics Laboratory (JHU/APL). Various generations of the controllers have been developed as lessons were learned through various component and system level tests. Some of the tests performed were fault tolerance, flight acceptance vibration, electromagnetic interference (EMI), spacecraft integration, and extended operation. The fault tolerance test characterized the controller's ability to handle various fault conditions, including high or low bus power consumptions, total open load or short circuit, and replacing a failed controller card while the backup maintains control of the Stirling convertor. The vibration test confirms the controller's ability to control an ASC during launch. The EMI test characterized the AC and DC magnetic and electric fields emitted by the single ASC and if the controller has an impact on the radiated EMI. Spacecraft integration testing in the Radioisotope Power Systems System Integration Laboratory (RSIL) provided insight into the electrical interactions between the representative RPS, its associated control schemes, and realistic electric system loads. The extended operation test allows data to be collected over a period of thousands of hours to obtain long term performance data of the system. This paper describes the history of controller development at NASA GRC, tests performed on these controllers, and lessons learned.

Dugala, Gina M.↗
NASA NTRS2018

Stirling Convertor Controller Development at NASA Glenn Research Center

Over the past decade, NASA Glenn Research Center (GRC) has been supporting the development of Radioisotope Power Systems (RPS). NASA desires higher conversion efficiency RPS options that are reliable and robust with long life design. Dynamic conversion, such as Stirling and Brayton, offer the potential for higher conversion efficiencies but have yet to be demonstrated in a flight application. The RPS program sent out a solicitation to investigate options for dynamic conversion technologies. As a result of this solicitation, four dynamic power convertor (DPC) technologies were selected for design and fabrication of a prototype dynamic convertor. One lesson learned from the Advanced Stirling Radioisotope Generator (ASRG) project is that controller development should start early in the development of a dynamic convertor. As a result of this, NASA GRC has been utilizing hardware from past Stirling convertor projects including that of the ASRG to support controller development for the DPC's. NASA GRC has developed a strong knowledge base on both analog and digital Stirling dynamic power convertor controllers and will continue to expand and apply that knowledge to the four DPC's. Over the past 15 years, controllers were developed in-house at GRC, at Lockheed Martin Coherent Technologies (LMCT) and by the Johns Hopkins University/Applied Physics Laboratory (JHU/APL). Various generations of the controllers, have been developed as lessons were learned through various component and system level tests. Some of the tests performed were fault tolerance, qualification vibration level, electromagnetic interference, Radioisotope Power System Systems Integration (RSIL) tests, and extended operation. The fault tolerance test characterized the controller's ability to handle various fault conditions, including high or low bus power consumptions, total open load or short circuit, and replacing a failed controller card while the backup maintains control of the ASC. The vibration test confirms the controller's ability to control an ASC during launch. The EMI test characterized the AC and DC magnetic and electric fields emitted by the single ASC and if the controller has an impact on the radiated EMI. RSIL testing provided insight into the electrical interactions between the representative RPS, its associated control schemes, and realistic electric system loads. The extended operation test allows data to be collected over a period of thousands of hours to obtain long term performance data of the system. This paper describes the history of controller development at NASA GRC, tests performed on these controllers, and lessons learned.

Dugala, Gina M.↗
DOE OSTI2024

Hydrogenation of Covalent Organic Framework Induces Conjugated π Bonds and Electronic Topological Transition to Enhance Hydrogen Evolution Catalysis

Recently, many topological materials have been discovered as promising electrocatalysts in chemical conversion processes and energy storage. However, it remains unclear how the topological electronic states specifically modulate the catalytic reaction. Here, the two-dimensional metal phthalocyanine-based covalent organic framework (MP c -COF) is studied by ab initio thermodynamic calculations to clearly reveal the promotional effect on the electrochemical hydrogen evolution reaction (HER) induced by topological gapless bands (TGBs). We find that the prehydrogenated (and fluorinated) H 4 CdPc-COF(F) shows the best HER performance, with 0.016 V (near zero) overpotential. By tracking changes to the electronic structure and free energy as the prehydrogenation and HER processes occur, we are able to separately attribute the high HER efficiency in part due to the increase of the electron bath by donating electrons to the conjugated π bonds and also to the existence of TGBs. Specifically, the significant catalytic promotion by TGBs is proven to decrease the free energy by 0.218 eV to near zero. When the TGBs are destroyed, e.g., by replacing N with P and opening a band gap, the HER efficiency is reduced. As a result, this study opens avenues for deterministically harnessing topological band features to improve electrocatalysis.

25 ENERGY STORAGE↗
DOE OSTI2022

Exploring the Impacts of Conditioning on Proton Exchange Membrane Electrolyzers by In Situ Visualization and Electrochemistry Characterization

For a proton exchange membrane electrolyzer cell (PEMEC), conditioning is an essential process to enhance its performance, reproducibility, and economic efficiency. To get more insights into conditioning, a PEMEC with Ir-coated gas diffusion electrode (IrGDE) was investigated by electrochemistry and in situ visualization characterization techniques. The changes of polarization curves, electrochemical impedance spectra (EIS), and bubble dynamics before and after conditioning are analyzed. The polarization curves show that the cell efficiency increased by 9.15% at 0.4 A/cm 2 , and the EIS and Tafel slope results indicate that both the ohmic and activation overpotential losses decrease after conditioning. The visualization of bubble formation unveils that the number of bubble sites increased greatly from 14 to 29 per pore after conditioning, at the same voltage of 1.6 V. Under the same current density of 0.2 A/cm 2 ; the average bubble detachment size decreased obviously from 35 to 25 µm. Furthermore, the electrochemistry and visualization characterization results jointly unveiled the increase of reaction sites and the surface oxidation on the IrGDE during conditioning, which provides more insights into the conditioning and benefits for the future GDE design and optimization.

08 HYDROGEN↗