Density Functional Theory Modeling on the Positive Effect of H2O in Hydrogen Oxidation Reaction on Perovskite Oxide Anodes for Solid-Oxide Fuel Cells
Presented by LRST at the MS&T2020, 11/4
Lee, Yueh-Lin↗
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Security Constrained Distributed Transaction Model for Multiple Prosumers
Massive access of renewable energy has prompted demand-side distributed resources to participate in regulation and improve flexibility of power systems. With large-scale access of massive, decentralized, and diverse distributed resources, demand-side market members have transformed from traditional “consumers” to “prosumers”. To explore the distributed transaction model of prosumers, in this paper, a multi-prosumer distributed transaction model is proposed, and the Conditional Value-at-Risk (CVaR) theory is applied to quantify potential risks caused by the stochastic characteristics inherited from renewable energy. First, a prosumer model under constraints of the distribution network including photovoltaic units, fuel cells, energy storage system, central air conditioning and flexible loads is established, and a multi-prosumer distributed transaction strategy is proposed to achieve power sharing among multiple prosumers. Second, a prosumer transaction model based on CVaR is constructed to measure risks inherited from the uncertainty of PV output within the prosumer and ensure safety of system operation in extreme PV output scenarios. Then, the alternating direction multiplier method (ADMM) is utilized to solve the constructed model efficiently. Finally, distributed transaction costs of prosumers are distributed fairly based on the generalized Nash equilibrium to maximize social benefits. Simulation results show the multi-prosumer distributed transaction mechanism established under the proposed generalized Nash equilibrium method can encourage power sharing among prosumers, increasing their own income and social benefits. Also, the CVaR can assist decision making of prosumers in weighting the risks and benefits, improving system resilience through energy management of prosumers.
24 POWER TRANSMISSION AND DISTRIBUTION↗
NMPC for Mode-Switching Operation of Reversible Solid Oxide Cell Systems
Conference poster for presentation at FOCAPD 24 describing control of a reversible SOC system comparing proportional-integral (PI) control and nonlinear model predictive control (NMPC) during the transition between electrolysis and fuel-cell modes.
Li, Mingrui↗
A Bulk versus Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co-Design
Metal hydrides are serious contenders for materials-based hydrogen storage to overcome constraints associated with compressed or liquefied H 2 . Their ultimate performance is usually evaluated using intrinsic material properties without considering a systems design perspective. An illustrative case with startling implications is (LiNH 2 +2LiH). Using models that simulate the storage system and associated fuel cell of a light-duty vehicle (LDV), the performance of the bulk hydrides is compared with a nanoscaled version in porous carbon (PC), (LiNH 2 +2LiH)@(6-nm PC). Using experimental material properties, the simulations show that (LiNH 2 +2LiH)@(6-nm PC) counterintuitively has higher usable gravimetric and volumetric capacities than the bulk counterpart on a system basis despite having lower capacities on a materials-only basis. Nanoscaling increases the thermal conductivity and lowers the desorption enthalpy, which consequently increases heat management efficiency. In a simulated drive cycle for fuel cell-powered LDV, the fuel cell is inoperable using bulk (LiNH 2 +2LiH) as the storage material but completes the drive cycle using the nanoscale material. Further, these results challenge the notion that nanoscaling incurs mass and volume penalties. Instead, the synergistic nanoporous host-hydride interaction can favorably modulate chemical and heat transfer properties. Moreover, a co-design approach considering application-specific tradeoffs is essential to accurately assess a material's potential for real-world hydrogen storage.
08 HYDROGEN↗
Solvent–Solvent Correlations across Graphene: The Effect of Image Charges
Wetting experiments show pure graphene to be weakly hydrophilic, but its contact angle (CA) also reflects the character of the supporting material. Measurements and Molecular Dynamics simulations on suspended and supported graphene often reveal a CA reduction due to the presence of the supporting substrate. A similar reduction is consistently observed when graphene is wetted from both sides. The effect has been attributed to transparency to molecular interactions across the graphene sheet, however, the possibility of substrate-induced graphene polarization has also been considered. Computer simulations of CA on graphene have so far been determined by ignoring the material’s conducting properties. We improve the graphene model by incorporating its conductivity according to the Constant Applied Potential Molecular Dynamics. Using this method, we compare the wettabilities of suspended graphene and graphene supported by water by measuring the CA of cylindrical water drops on the sheets. The inclusion of graphene conductivity and concomitant polarization effects lead to a lower CA on suspended graphene but the CA reduction is significantly bigger when the sheets are also wetted from the opposite side. The stronger adhesion is accompanied by a profound change in the correlations among water molecules across the sheet. While partial charges on water molecules interacting across an insulator sheet attract charges of the opposite sign, apparent attraction among like charges is manifested across the conducting graphene. The change is associated with graphene polarization, as the image charges inside the conductor attract equally signed partial charges of water molecules on both sides of the sheet. Additionally, by using a non-polar liquid (diiodomethane), we affirm a detectable wetting translucency when liquid-liquid forces are dominated by dispersive interactions. Furthermore, our findings are important for predictive modeling toward a variety of applications including sensors, fuel cell membranes, water filtration, and graphene-based electrode materials in high-performance supercapacitors.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Defect-driven anomalous transport in fast-ion conducting solid electrolytes
We report solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable importance, but remain incomplete. Here, inspired by studies of fluids and biophysical systems, we re-examine anomalous diffusion in the iconic two-dimensional fast-ion conductors, the β- and β"-aluminas. Using large-scale simulations, we reproduce the frequency dependence of alternating-current ionic conductivity data. We show how the distribution of charge-compensating defects, modulated by processing, drives static and dynamic disorder, which lead to persistent sub-diffusive ion transport at macroscopic timescales. We deconvolute the effects of repulsions between mobile ions, the attraction between the mobile ions and charge-compensating defects, and geometric crowding on ionic conductivity. Our quantitative framework based on these model solid electrolytes connects their atomistic defect chemistry to macroscopic performance with minimal assumptions and enables mechanism-driven 'atoms-to-device' optimization of fast-ion conductors.
25 ENERGY STORAGE↗
Optimization of SOFC Electrode Microstructures with Long Term Performance Modeling and Machine Learning
17th International Symposium on Solid Oxide Fuel Cells (SOFC-XVII), Virtual, July 18-23, 2021
Epting, William K.↗
SERA: A Hydrogen Infrastructure Capacity Expansion Model
The Scenario Evaluation and Regionalization Analysis (SERA) model is an infrastructure planning optimization model that can guide hydrogen production, delivery, and end-use investment decisions and accelerate the adoption of low-cost hydrogen at scale, whether for fuel cell electric vehicles or non-transportation applications. In this talk, we will review the SERA model objective function as well as the data inputs and outputs. We will also look at a SERA case study identifying potential dispensed costs of hydrogen along major refueling corridors throughout the United States. In addition to the SERA model, Justin will also discuss his recent work for the Office of Manufacturing and Energy Supply Chains on electrolyzer supply chain readiness, and his work for the Hydrogen Fuel Cell Technologies Office and Environmental Protection Agency on the levelized cost of dispensed hydrogen for heavy-duty trucking.
30 DIRECT ENERGY CONVERSION↗
Modeling the Environment-Dependent Kinetics of Oxygen Reduction Reaction – a Continuum Model for Electric Double Layer
Here, for proton-exchange-membrane fuel cells (PEMFCs) to achieve broad commercialization, improved energy-conversion efficiency with minimal Pt-based electrocatalyst is required. Because the sluggish rate of oxygen reduction reaction (ORR) limits the efficiency of PEMFCs, the efficiency improvement requires a better understanding of ORR kinetics and mechanism to design better catalyst. To understand the ORR mechanism, theoretical and experimental analyses have been conducted. While previous studies reasonably explained the catalyst-dependent activity on single crystal catalysts in 0.1 M perchloric acid solution, the explicit effect of electrolyte and related microenvironments is not thoroughly understood. The change in the electrolyte alters the electric-double-layer (EDL) structure and thus the local microenvironment at the electrode/electrolyte interface. Thus, the structure of the EDL should be carefully analyzed to uncover the electrolyte-dependent reaction kinetics. In this talk, we propose a multiscale continuum model to predict the EDL structure and examine the effect of perchloric acid concentration on ORR activity on Pt (111). The model includes Density Potential Functional Theory (DPFT) for electron density and Modified Poisson Boltzmann equation for species’ density and electric potential. Also, the interaction between adsorbents and electric field is taken into account by minimizing the grand potential. After model validation with experimentally measured double-layer capacity data as a function of applied potential and concentration, the effect of the perchloric acid concentration (0.02 M – 0.2 M) on ORR activity is analyzed and discussed. It is shown that the model reproduces the specific activity obtained in the experiments when assuming the oxygen adsorption is limiting the rate, which can be attributed to the large energetic barrier for solvent reorganization. Then, extension of the model to PEMFC ionomer electrolytes will be introduced. Overall, the model framework and findings provide insights into the ORR mechanism and guidance on how to tailor catalyst materials for increased PEMFC performance.
30 DIRECT ENERGY CONVERSION↗
Light-Duty Vehicle Choice Modeling and Benefits Analysis (van018)
The U.S. Department of Energy’s Vehicle Technologies and Hydrogen and Fuel Cell Technologies Offices (VTO and HFTO) support research and development of efficient and sustainable transportation technologies that will improve energy efficiency, minimize emissions, and enable America to use less petroleum. The analysis in this poster is based on technical progress goals established in VTO and HFTO in the years immediately prior to and including 2020, and it summarizes the estimated energy and emissions benefits corresponding with achievement of those goals. The goals span research activities on batteries, electric drive technologies (EDT), combustion, lightweight materials, fuel cells, and hydrogen storage. The Automotive Deployment Options Projection Tool (ADOPT) is used to estimate the benefits for light-duty vehicles. ADOPT is a vehicle choice and stock model that estimates vehicle technology improvement impacts on sales, energy, and emissions. It includes all the existing vehicle options for realism, estimates their sales using extensively validated consumer preferences, creates new market-driven vehicle options through time, and rolls up sales to estimate energy and emissions. ADOPT takes in technology progress assumptions and applies these to the modeled vehicles through time. The assumptions are represented by a No Program scenario that reflects the technology improvements assumed to occur without further contributions from VTO or HFTO, and a Program Success scenario under which VTO and HFTO program goals are realized. The benefits are calculated by comparing ADOPT's estimated national-level energy and emissions resulting from the Program Success relative to the No Program scenario. By 2050, the Program Success scenario results in 11% less annual petroleum consumption and 10% less annual carbon emissions than the No Program scenario.
ADVANCED PROPULSION SYSTEMS↗
An Analysis of the Impact of Particle Growth on Transport Losses in Polymer-Electrolyte Fuel Cells
Voltage cycling causes catalyst nanoparticles in polymer-electrolyte fuel cells to grow. The concomitant loss of interfacial area results in larger kinetic, transport, and possibly ohmic overpotentials. This paper uses recently published experimental data and mathematical models to investigate the evolutions of transport and ohmic resistances to platinum nanoparticles located on the surface and inside the micropores of carbon black supports. Resistance to oxygen transport rises as surface area declines primarily because the flux to each remaining larger platinum particle increases. The path lengths governing oxygen diffusion to surface and buried platinum sites also increase as nanoparticles grow. Platinum nanoparticles on the surface become relatively less favorable as voltage cycling proceeds because they grow faster than platinum in micropores. Because voltage cycling causes total interfacial area to decline, and the fraction located inside micropores to increase, nanoscale ohmic losses increase as a catalyst layer decays. The practical importance of this effect is difficult to discern because proton conductivity in carbon micropores is not well characterized.
07 ISOTOPE AND RADIATION SOURCES↗
Hydrogen Infrastructure Analysis for the Port Applications [Slides]
The International Maritime Organization has committed to 50% reduction in GHG emissions by 2050 worldwide as of 2023. This analysis includes performing an inventory and modeling efforts to understand the energy, equipment and cost requirements to support decarbonization of cargo handling and shore power at U.S. Ports, along with assessment of zero- and near- zero emission fuel supplies at or near U.S. ports focused upon Hydrogen technologies. Initial market assessment for ocean going vessels for harbor support and ocean-going vessels is explored. An energy analysis is performed on the port system using a holistic approach and considering the port as an entire ecosystem that functions as a transportation and energy node. Presently, a comprehensive view is lacking for future analysis efforts, this analysis seeks to address this gap in data by evaluating four representative port types and the potential for utilizing hydrogen for the maritime industry. Every port is different, but broadly they could be bracketed into reference cases with scaling factors for the relative size of the port operations. These reference ports are for future use, potentially as baselines for analysis and development of demonstration programs. An equipment inventory for each reference port type (container, bulk, breakbulk, and inland waterway) is presented. A comparative analysis of fuel cell electric and battery electric equipment is conducted based on the following criteria: technology readiness level, refueling/charging time, operational range, energy consumption, and fuel cost savings compared to baseline internal combustion engine equipment. The tradeoffs and synergies between two alternative powertrains is highlighted. Based on energy and infrastructure analysis, average and high equipment utilization profiles across different port types is identified and quantified baseline fuel and electricity demand for various decarbonization scenarios. Based on the portfolio of equipment converted to fuel cell electric, the estimates of initial capital investment are provided for hydrogen refueling stations across ports. An energy demand model is developed that predicts well the all-electric cargo handling equipment annual energy consumption for ports with annual tonnage under 2 million twenty-foot equivalent units (TEUs). The model is a good rubric to follow for further energy demand models that can create a scalable solution to understand the energy needs of cargo handling equipment, whether they are all-electric, hydrogen fuel cell, or powered by another fuel-type. Zero and near-zero emission fuel supply at ports is evaluated looking into the characteristics of hydrogen, ammonia, and methanol as an alternative fuel, as well as the bunkering status. The readiness of reference ports to produce ammonia or methanol and bunker the fuel is examined based on the framework developed by the Global Maritime Forum and Rocky Mountain Institute.
08 HYDROGEN↗
Experimental and computational study of the microporous layer and hydrophobic treatment in the gas diffusion layer of a proton exchange membrane fuel cell
Enabling fuel cell operation at high current density is critical for developing competitive alternative power system to replace internal combustion engine. However, liquid water management continues to be a challenge for high humidity or high current density operation. Water condensation in the porous media hinders efficient oxygen transport to the catalyst layer, which in turns, reduces fuel cell performance. To improve water management capability, the gas diffusion layer is often impregnated with Polytetrafluoroethylene (PTFE) and coated with a thin microporous layer, which have shown to improve fuel cell performance, especially under wet conditions. However, the fundamental mechanism that drives the performance enhancement is still not well understood. In this work, the effects of PTFE impregnation and MPL were studied using both experimental and computational techniques. Both limiting current and polarization tests under dry and wet operating condition are conducted to study the oxygen transport resistance and fuel cell performance. In addition, a 2-D, two-phase, multi-physics PEMFC model is developed to simulate performance and gain a fundamental understanding of local water saturation and oxygen concentration. The combined results show that 5 wt% PTFE impregnation with MPL significantly enhances liquid water management, which enables higher current density operation of a fuel cell.
25 ENERGY STORAGE↗
Recent Advances in Domesticating Non-model Microorganisms
Non-model microorganisms have been increasingly explored as microbial cell factories for production of chemicals, fuels, and materials owing to their unique physiology and metabolic capabilities. Yet, these microorganisms often lack facile genetic tools for strain development, which hinders their adoption as production hosts. In this review, we describe recent advances in domestication of non-model microorganisms, including bacteria, actinobacteria, cyanobacteria, yeast, and fungi, with a focus on the development of genetic tools. Furthermore, we highlight some successful applications of non-model microorganisms as microbial cell factories.
synthetic biology↗
Developing Stable Critical Materials and Microstructure for High-Flux and Efficient Hydrogen Production through Reversible Solid Oxide Cells
Reversible Solid Oxide Cells (RSOCs), which operate as either Solid Oxide Fuel Cells (SOFCs) or Solid Oxide Electrolytic Cells (SOECs), hold great promise for clean, high-efficiency energy conversion and hydrogen production. However, their commercial potential is hindered by stability issues arising from temperature-induced materials degradation. While substantial progress has been made in developing durable, reduced-temperature SOFCs - bringing them closer to commercial deployment, SOECs still exhibit substantially higher degradation rates at both the cell and stack levels under practical operating conditions.
08 HYDROGEN↗
Quantifying the Sensitive Parameters of the New Energy Vehicles in China
To achieve carbon neutrality by 2060, the Chinese government has put effort into decarbonizing the transportation sector. Consequently, China elaborated a new energy vehicle strategy promoting the production of electric vehicles and expanding into hydrogen (H2) vehicle technologies including fuel cell electric vehicles and H2 internal combustion engine vehicles. The Transportation Energy Analysis Model (TEAM) projects the market penetration as well as energy demand and greenhouse gas emissions in China up to 2050. By integrating the Monte Carlo simulation, this study tests the robustness of TEAM and investigates the key parameters that will shape passenger vehicle sales and emissions in the future. The results show that fuel cell cost, H2 price, and battery cost are the most sensitive parameters for H2 vehicle technologies.
Saafi, Mohamed Ali↗
Machine Learning Design of Perovskite Catalytic Properties
Abstract Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, machine learning (ML) models are developed to predict perovskite catalytic properties critical for SOFC/SOEC applications, including oxygen surface exchange, oxygen diffusivity, and area specific resistance (ASR). The models are based on trivial‐to‐calculate elemental features and are more accurate and dramatically faster than the best models based on ab initio‐derived features, potentially eliminating the need for ab initio calculations in descriptor‐based screening. The model of ASR enables temperature‐dependent predictions, has well calibrated uncertainty estimates and online accessibility. Use of temporal cross‐validation reveals the model to be effective at discovering new promising materials prior to their initial discovery, demonstrating the model can make meaningful predictions. Using the SHapley Additive ExPlanations (SHAP) approach, detailed discussion of different approaches of model featurization is provided for ML property prediction. Finally, the model is used to screen more than 19 million perovskites to develop a list of promising cheap, earth‐abundant, stable, and high performing materials, and find some top materials contain mixtures of less‐explored elements (e.g., K, Bi, Y, Ni, Cu) worth exploring in more detail.
25 ENERGY STORAGE↗
Interfacial Reactivity-Triggered Oscillatory Lattice Strains of Nanoalloys
Understanding the structure evolution of nanoalloys under reaction conditions is vital to the design of active and durable catalysts. Herein, we report an operando measurement of the dynamic lattice strains of dual-noble-metal alloyed with an earth-abundant metal as a model electrocatalyst in a working proton-exchange membrane fuel cell using synchrotron high-energy X-ray diffraction coupled with pair distribution function analysis. Additionally, the results reveal an interfacial reaction-triggered oscillatory lattice strain in the alloy nanoparticles upon surface dealloying. Analysis of the lattice strains with an apparent oscillatory irregularity in terms of frequency and amplitude using time-frequency domain transformation and theoretical calculation reveals its origin from a metal atom vacancy diffusion pathway to facilitate realloying upon dealloying. This process, coupled with surface metal partial oxidation, constitutes a key factor for the nanoalloy's durability under the electrocatalytic oxygen reduction reaction condition, which serves as a new guiding principle for engineering durable or self-healable electrocatalysts for sustainable fuel cell energy conversion.
Wu, Zhi-Peng [State University of New York (SUNY),↗