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DOE OSTI2024

Computational Approaches for Clean Energy Materials

Currently, 80% of the global final energy consumption occurs in form of fuels and only 20% as electricity. On the other hand, renewable energy additions come almost exclusively in the form of electricity (dominantly photovoltaics and wind). Thus, a successful energy transition will require enormous growth in renewables, sufficient to convert excess electricity into fuels, as well as the development of non-electricity based solar fuel technologies. As much as photovoltaic capacities have grown over the past 20 years, it is far from clear that current technologies and materials are up to the task to grow from here by yet another factor 100 until 2050. Therefore, sustained research efforts on emerging inorganic semiconductors for solar electricity and fuels are essential for facing the double challenge of climate change and energy security. Computational materials science can make important contributions, guiding and supporting research activities through both materials search and discovery and through detailed studies that help to develop a mechanistic understanding of materials performance and bottlenecks. This presentation will highlight three recent computational projects with relevance for photovoltaics and solar fuels (1) Defect graph neural networks (dGNN) for materials discovery in solar thermochemical hydrogen (STCH) [1]. The dGNN approach facilitates broad and fast materials screening for defect properties. (2) Modeling highly off-stoichiometric systems by evaluating the free energy of defect interaction [2]. This approach allows quantitative prediction of H2 production in complex STCH oxides. (3) First-principles atomic structure prediction for interfaces [3]. This work showed how an atomically thin CdCl2 interlayer phase enables in principle ideal electron transport across the incommensurate SnO2/CdTe interface. [1] M.D. Witman, A. Goyal, T. Ogitsu, A.H. McDaniel, S. Lany, Nat. Comput. Sci. (2023). https://doi.org/10.1038/s43588-023-00495-2. [2] A. Goyal, M.D. Sanders, R.P. O'Hayre, S. Lany, PRX Energy 3, 013008 (2024). https://doi.org/10.1103/PRXEnergy.3.013008. [3] A. Sharan, M. Nardone, D. Krasikov, N. Singh, S. Lany, Appl. Phys. Rev. 9, 041411 (2022). https://doi.org/10.1063/5.0104008.

density functional theory↗

DOE OSTI2020

Plug-In Electric Vehicle Showcases: Consumer Experience and Acceptance

In 2016 the U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy's Vehicle Technologies Office (VTO) announced three awardees to hold plug-in electric vehicle (PEV) showcases to demonstrate available technologies and provide a hands-on consumer experience at conveniently located, brand-neutral settings. The events varied in style from long term stationary storefront settings to weekend events at a variety of regional venues. Attendees could interact with the technology through ride-and-drives and longer-term test drives. The events began in the spring of 2017 and continued through 2019.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Electric Vehicle Managed Charging: Forward-Looking Estimates of Bulk Power System Value

When and where electric vehicle charging occurs has significant implications for power systems supporting widespread electric vehicle deployment with high shares of wind and solar generation. Numerous studies have estimated the value of scheduling or otherwise managing electric vehicle charging in such power systems. This study improves on those earlier works by leveraging detailed simulation models for electric vehicle adoption, electric vehicle use, electric vehicle charging, and bulk power system operations; and linking them with methods for describing charging flexibility at both the individual vehicle and aggregate levels. This study closely analyzes electric vehicle managed charging (EVMC) performance along the dimensions of flexibility type (within-charging session or within-week scheduling), dispatch mechanism (direct load control or one of several price-based mechanisms), and participation rate, under the assumptions of ubiquitous chargers and all trips completed on time. The study is located in a passenger light-duty vehicle adoption scenario with 100% electric vehicle sales by 2035, and in an envisioned 2038 New England power system for which within-region generation is 84% clean.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Microgap breakdown with floating metal rod perturbations

Here, we report the characterization of microgap breakdown with perturbations from a metal rod floating between anode and cathode electrodes. The effects of the metal rod on the electric field distribution and the field enhancement factor are evaluated by numerical simulation and the conformal mapping method, and they indicate that the field emission regime is not reached. The breakdown voltages in the Townsend discharge regime are determined based on the voltage–current characteristics, which are obtained from two-dimensional fluid simulations. It is found that the breakdown characteristics can be significantly modulated by the floating metal rod, and the breakdown curve (breakdown voltage vs the net gap distance) is no longer U-shaped, which deviates from the conventional Paschen's law. The underlying physical mechanisms are related to the electric field enhancement, curved breakdown path, and nonuniform ion flux caused by the electric shielding effect. The results provide insights into breakdown characteristics in microscale discharges, which may promote conventional investigation of simplified clean gaps toward more complex conditions (e.g., with floating microparticles) in miniaturized plasma devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Complementary relationship between small-hydropower and increasing penetration of solar photovoltaics: Evidence from CAISO

To achieve the 100% green electricity goal, we need to understand the relationship between resources in the market and identify the flexible clean resources (i.e., hydropower) to integrate power from wind and photovoltaic (PV). This paper reveals a complementary relationship between small hydropower plants and solar PVs in the California Independent System Operator (CAISO) based on the system-wide hourly generation data from 2013 to 2017. When the solar PV increases its portion in the generation mix by 1%, small hydro will increase its portion by 0.01–0.06%. Such response is obvious in the net demand peak hours, both morning and evening. The low operation cost, flexibility, and dispatchability of small hydro in CAISO explain this complementarity. Due to its benefit in emission and low Levelized Cost of Electricity (LCOE), it is suggested to consider more small hydro projects to accommodate additional PV capacity for the 100% green electricity goal. Our estimation indicates that the current feasible potential of small hydro is sufficient, if the relation stays the same over years. If developers can mitigate the environmental impact, more technical potential will become feasible. Thus, small hydro could integrate more solar PV and reduce the demand for natural gas plants and batteries.

13 HYDRO ENERGY↗

DOE OSTI2025

Clean Energy for the Battery-to-EV Supply Chain: A Roadmap for Indonesia - Summary Brief

Indonesia has a unique opportunity to support the clean energy transition, enhance energy security, and spur economic growth with local battery manufacturing, bridging from the material supply all the way to pack designs and, ultimately, the manufacturing of electric cars. Following the elevation of United States and Indonesia relations to a Comprehensive Strategic Partnership, leaders of both countries highlighted the importance of Net Zero World support for Indonesia's energy transition, including collaboration on low-carbon battery supply chains. In support of this agreement, Net Zero World has partnered with Indonesia's Ministry of Energy and Mineral Resources and other Indonesian partners to chart actionable steps for establishing a clean, resilient battery supply chain and circular economy. This partnership aims to position Indonesia as a regional leader in clean energy and can help attract investment in the domestic battery and electric vehicle (EV) sectors.

batteries↗

DOE OSTI2022

Electrical Conductivity of Clayey Rocks and Soils: A Non-Linear Model

It is well-accepted that Archie's law is only applicable to “clean” rocks and soils but fails in “dirty” ones where clay minerals possess an additional component of surface conductivity. Although several models, for example, Waxman-Smits model, were presented to account for this phenomenon, surface conductivity is always inappropriately treated as constant, which actually only holds at high salinities. The essential non-linear characteristic differing over fluid salinities has not been physically or mathematically explained well in those models. Here, we scrutinize the conduction mechanism of clayey rocks and soils and ascribe this non-linear feature to (a) variation of the electrical double layer and (b) the intrinsic clay-and-water conduction pattern. With effective medium theory, we develop an easy-to-use non-linear model that both reflects electrochemical theories and explains the measurement data well. Our model can be used to produce more accurate results for laboratory- and field-scale petrophysical parameter evaluations than the previous models.

58 GEOSCIENCES↗

DOE OSTI2021

Clean Grid Vision: A U.S. Perspective - Chapter 4. Demand-Side Development

This chapter focuses on recent developments on the demand side of the electricity system in the United States and beyond. After decades of slow-moving change in power system technology, business models, regulatory structures, and even financing schemes, changes on the demand side are accelerating rapidly. These changes are also more tightly linking the supply side with the demand side. This chapter provides high-level summaries of traditional subjects like demand-side management, which includes energy efficiency and demand response, and then transition to a subject that has gathered increasing attention as the most dynamic change likely to impact power systems in the coming decades: beneficial electrification. In each case, we attempt to address the impacts on system flexibility to the degree possible. These demand-side subjects are widely considered essential elements of a clean grid strategy.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Hydrokinetic tidal energy resource assessment following international electrotechnical commission guidelines

Marine renewable energy can be used as a viable energy source to alleviate the impact of the climate crisis and have a carbon-free electricity sector in the future. Especially the energetic tidal streams are an attractive source of clean energy due to the periodic occurrence of high tidal flows daily. However, before any deployment of tidal turbine farms, it is essential to perform a resource assessment depending on the scope and scale of the project. Here, the International Electrotechnical Commission has developed a technical standard for assessing the tidal stream resource "IEC 62600-201 TS" to aid in this effort: determine a particular site's feasibility and perform the project layout design. In this study, we implemented and validated a high-resolution three-dimensional numerical model and provided results following the IEC TS for a project layout design in a highly energetic tidal channel, Tacoma Narrows of Puget Sound, in the State of Washington, USA. Implementation of the guidelines has helped adequately identify the undisturbed theoretical and technical resources with less bias, where the latter included energy extraction from the flow field arranging a hypothetical tidal energy converter (TEC) array. Also, following the standard, we carefully assessed the changes to channel flow properties from TECs, such as the kinetic energy flux and annual energy production (AEP), to provide the detailed information required for a larger project layout design. Ultimately, this work has shown the important role of IEC TS in tidal stream resource assessment, which can simultaneously act as a benchmark for other studies worldwide.

13 HYDRO ENERGY↗

DOE OSTI2022

Preliminary Pilot-scale Study and Techno-economic Analysis of Chemical Heat Pump with Conventional Nuclear Reactors

The energy economy is continually evolving, particularly in terms of primary energy sources, their conversions to useful forms such as electricity and heat, and their utilization in different sectors, in response to socio-political factors. Because nuclear source is clean and non-carbon-emitting energy source, it is crucial to consider its role in the evolution of the energy economy. A pilot-scale study was conducted for Chemical Heat Pump (ChHP) system at three different scales (25-, 100-, and 1000-kW thermal outputs) using steady state thermal model. To establish the viability of selling heat rather than electricity alone, techno-economic analysis was undertaken for advanced Small Modular Reactor (SMR), and SMR paired with varied thermal output ChHP systems was referred to as the nuclear hybrid energy system (NHES) in this study. Using the U.S. Energy Information Administration statistics, pricing for electricity and natural gas were anticipated for U.S. regions (California, Northwest, Midwest, Southwest, New England, and PJM). Based on thermal output from ChHP, advanced SMR with 100 MWth and four alternative NHES scenarios were explored, namely 50-, 10-, 5-, and 1-MWth. Net present value, payback period, discounted cash flow return, and levelized cost of energy were evaluated for all scenarios. Based on the economic analysis, selling heat to high-temperature industrial processes is more profitable compared to selling electricity only. Higher carbon taxes showed significant improvement in economic parameters for NHESs. Providing heat to high-temperature industries could be beneficial, helping to reduce the greenhouse gas emissions by slashing the fossil fuel consumption.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Repurposing Fossil-Fueled Assets For Energy Storage

The annual retirement of U.S. coal-fired electricity generation units (CF-EGU) is at an all-time high and is expected to continue. This loss of reliable baseload generation, combined with predicted growth of variable renewable energy (VRE) generation, is expected to stress grid reliability as the number of load-following resources drops below the experienced load variability. Many regions are already experiencing challenges, and fossil retirement-related warnings by the North American Electric Reliability Corp. are becoming more dire. All CF-EGU retirements pose significant challenges to asset owners, local workforces, and their communities. Repurposing a retiring CF-EGU as a long-duration energy storage plant can address these challenges and offer a suite of additional benefits to asset owners, the grid, and society. This project performed a techno-economic evaluation and assessment of repurposing a Duke Energy fossil-fueled asset (in particular, a coal plant) into an energy storage system by integrating the retiring asset with a Malta long duration Pumped Heat Energy Storage (PHES) system. The project validated the technoeconomic benefits of repurposing retiring coal plants into long-duration energy storage using Malta’s PHES. Key findings for this project are summarized below: (1) Technical: (a) Retiring coal plants (and other steam turbine fossil generation) can be repurposed to enable the clean energy transition using Malta’s technology. (b) For older retiring coal plants, repurposing the site and electrical interconnection for a standalone PHES plant is the most economically favorable option. (c) For newer coal plants where there is also a local peaking capacity need, repowering the steam cycle into a hybrid integration with PHES is attractive. (d) A process was developed to assist fossil generation owners in choosing the best path for each plant’s circumstances. (2) Economic (a) Communities facing economic challenges caused by the retirement of fossil generation would benefit from repurposing the plant as long-duration energy storage using Malta’s PHES. (b) On a $/MW basis, repowering retiring coal units into Malta PHES plants can maintain the same number and types of jobs and economic activity. (c) For a 70% carbon reduction scenario, a 10-hour Malta PHES plant is more economic for the asset owner than similar-power 4-hour batteries. This project showed that repurposing a retiring coal unit into thermal energy storage, by integrating it with a Malta PHES system, makes techno-economic sense. At least two integration options are available, with the optimal solution depending on the coal plant and its location. Repurposing retiring coal plant into energy storage results in economic benefits for the plant owner and local communities.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

Molybdenum Contacts to MoS 2 Field‐Effect Transistors: Schottky Barrier Extraction, Electrical Transport, and Low‐Frequency Noise

MoS 2 has great interest for nanoscale electronic devices, including transistors and sensors. Defect‐free structure, clean interface with the gate dielectric, and metals with suitable metal–semiconductor junctions are key for reliable devices. Molybdenum is shown as an excellent electrode for MoS 2 field‐effect transistors (FETs), but the correlation among device current, field‐effect mobility, and the low‐frequency noise (LFN) with number of atomic layers is not studied. Furthermore, the impact of Mo/MoS 2 Schottky barrier on electronic injection and scattering in the device needs to be understood. Herein, by studying the FETs with channels of different numbers of atomic‐layer thicknesses, it is shown that a molybdenum metal contact to MoS 2 provides reliable current injection with low Schottky barrier height, low contact resistance, low electron–phonon scattering, and negligible impurity scattering. The mobility and LFN are optimal at a channel thickness of ≈12 atomic layers, which is consistent with the “mobility maximum window” in MoS 2 transistors with prior studies using other contact metals.

Kwon, Jiseok↗

DOE OSTI2025

Hydrogen Fuel Cell Electric Vehicles

A hydrogen fuel cell electric vehicle (FCEV) is two to three times more efficient than a comparable vehicle powered by an internal combustion engine running on gasoline. Because of their efficient operation, FCEVs can travel long distances with less fueling. An FCEV also produces clean tailpipe exhaust, emitting only water vapor and warm air. FCEVs have driving ranges of more than 300 miles per tank of hydrogen. Drivers can fuel their FCEVs in less than five minutes at a dispenser that looks and feels similar to gasoline dispensers except for the high-pressure gaseous connection.1 In addition, FCEVs are propelled by an electric motor, so they are very quiet, have very few moving parts and fewer fluids to change, and have minimal maintenance requirements overall.

ADVANCED PROPULSION SYSTEMS,HYDROGEN↗

DOE OSTI2022

Lessons Learned for Rapid Decarbonization Of Power Sectors: Key Messages for Energy Ministers

This report covers key lessons learned for the rapid decarbonization of power systems, emphasizing best practices in planning, building, and operating power systems. This report is the result of a collaborative effort among various Clean Energy Ministerial (CEM) workstreams and partner initiatives: 21st Century Power Partnership (21CPP); Carbon Capture, Utilization and Storage (CCUS); Global Power System Transformation Consortium (G-PST), a partner to CEM; Industrial Deep Decarbonization Initiative (IDDI); International Energy Agency Digital Demand-Driven Electricity Networks Initiative (IEA 3DEN), a partner to CEM; International Smart Grid Action Network (ISGAN); Long Term Scenarios for the Energy Transition (LTES); Nuclear Innovation: Clean Energy Future (NICE Future); Super-Efficient Equipment and Appliance Deployment (SEAD). The contents are not intended to be comprehensive of all power sector topics, and there may be overlap between content in each section due to the nature of this first-of-its-kind collaborative effort to deliver unified messaging on power sector decarbonization to energy ministers. This work is intended to complement other work at the Clean Energy Ministerial and offers options for consideration, not specific policy recommendations.

21CPP↗

DOE OSTI2024

Modeling and Analysis of a Heat Pump Clothes Dryer with Thermal Energy Storage

Clothes drying is an energy-intensive process that causes significant electricity consumption and carbon emissions in the US. Approximately 83% of Households in the US own a tumble clothes dryer at home and 80% of dryers are electrical resistance dryers with low energy efficiency. Heat pump technology makes it possible for highly efficient and clean drying. Additionally, the ventless design of heat pump clothes dryers (HPCD) provides more installation flexibility. HPCD involves three primary mediums: wet clothes, a closed air loop, and a refrigerant circuit. The evaporator is used to dehumidify the wet air and the condenser is used to re-heat the dry air. One of the critical technological barriers to HPCD market penetration is its long drying time, primarily due to the relatively low discharging temperature and the slow response during the warm-up period. In this study, the thermal energy storage (TES) technology is adopted to address this challenge by providing pre-heating of air prior to the condenser to increase the operating temperature of the process air. The heat pump will charge the phase change material (PCM) in the TES device with heating energy during clothes washing and the PCM will discharge the stored heat to facilitate air heating during clothes drying. To analyze the optimal design and potential for energy saving and drying time reduction, a mathematical model of the HPCD system was developed. The HPCD is a highly dynamic system with a coupled heat and mass transfer and heat pumping cycle. This paper provides solutions to simulate the transient behavior of the system while maintaining low computational cost. The modeling result indicates reduced energy consumption and drying time by integrating TES with HPCD, as compared to electrical resistance dryers. The study can provide significant insights into improving building flexibility with TES and smart appliances.

Liu, Xiaoli↗

DOE OSTI2020

BEPAM-E Model Code and CABBI Simulation Results for "Repeal of the Clean Power Plan: Social Cost and Distributional Implications"

The dataset consists of results and various input data that are used in the GAMS model for the publication "Repeal of the Clean Power Plan: Social Cost and Distributional Implications". All the data are either excel files or in the .inc format which can be read within GAMS or Notepad. Main data sources include: agriculture, transportation and electricity data. Model details can be found in the paper and the GAMS model package.

carbon abatement↗

DOE OSTI2024

Value of Nuclear Energy to the Reliability of the North American Power System: Results for Western and Eastern Interconnections

This report documents the fulfillment of a milestone for the United States (U.S.) Department of Energy Office of Nuclear Energy Light Water Reactor Sustainability Program: completing a baseline study of regional impact of nuclear power plants and hydrogen production in maintaining grid services and power quality. Models have been comprehensively demonstrated for the Western Interconnection, or Western Electric Coordinating Council area, and in the Eastern Interconnection for scenarios representative of past extreme events (e.g., drought and heat waves). Understanding the impact on the reliability of the bulk electric system of any reduction in generation capacity from nuclear power, for any reason, is the motivation of this work. Factors that might lead to the premature or unplanned closure of nuclear plants, extended outages, or repurposing of nuclear power include: • Aging infrastructure: Many nuclear power plants in the U.S. are nearing the end of their designed operating lives. Upgrading aging infrastructure can be expensive, and some utilities may choose to retire plants rather than invest in costly upgrades. • Low wholesale electricity prices: The deregulation of the electricity market in many states has led to increased competition and driven down wholesale electricity prices, causing nuclear power operators to seek other revenue sources for their heat and power such as clean hydrogen production. • Renewables growth: The rapid growth of renewable energy sources like solar and wind power is posing a challenge to traditional generation sources like nuclear. While many see renewables as a key part of the clean energy transition, their intermittent nature requires additional grid solutions for reliable power supply. • The potential for regulatory decisions to be in conflict: In its 2021 rulemaking, EPA rule (86 FR 880), the Environmental Protection Agency (EPA) set a compliance date for the ban on processing and distribution in commerce of Decabromodiphenyl Ether (DecaBDE). Since DecaBDE is in many components, particularly wiring, of nuclear power plants which are deemed safety-related or important to safety, three plants would not have been able to restart after their 2023 spring outages, and numerous others would have faced issues in the near future. Fortunately, in this case, the EPA provided relief to the nuclear energy industry. The report provides a summary of the significant role nuclear energy plays in the United States’ power generation mix, supplying around 20% of the nation’s electricity generation, spread across 28 U.S. states. Nuclear power is reliable, mostly unaffected by weather and seasonal changes, and provides a consistent source of baseload power. In terms of capacity, nuclear power plants account for as much as 26% of balancing area power generation capacity. Nuclear power also provides a substantial contribution (e.g., 10% of the inertia in the Eastern Interconnection) of the synchronous spinning mass/inertia that buffers the rate at which frequency changes when a load and generation imbalance occurs (e.g., a large plant trips or a load is suddenly shed due to a transmission outage). This contribution is critical for maintaining grid stability during sudden changes in load or generation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Modulation Doping via a Two-Dimensional Atomic Crystalline Acceptor

Two-dimensional nanoelectronics, plasmonics, and emergent phases require clean and local charge control, calling for layered, crystalline acceptors or donors. Our Raman, photovoltage, and electrical conductance measurements combined with ab initio calculations establish the large work function and narrow bands of α-RuCl 3 enable modulation doping of exfoliated single and bilayer graphene, chemical vapor deposition grown graphene and WSe 2 , and molecular beam epitaxy grown EuS. We further demonstrate proof of principle photovoltage devices, control via twist angle, and charge transfer through hexagonal boron nitride. Short-ranged lateral doping (≤65 nm) and high homogeneity are achieved in proximate materials with a single layer of α-RuCl 3 . Here, this leads to the best-reported monolayer graphene mobilities (4900 cm 2 /(V s)) at these high hole densities (3 × 10 13 cm -2 ) and yields larger charge transfer to bilayer graphene (6 × 10 13 cm -2 ).

2D atomic crystals↗