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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The impact of energy-efficiency upgrades and other distributed energy resources on a residential neighborhood-scale electrification retrofit

We report ambitious targets for carbon emissions reductions are highlighting new challenges for electrification strategies, leading to an increased focus on building load flexibility and energy management to complement the variability inherent in renewable energy generation. Over the next decade millions of existing homes could undergo electrification retrofits, and there is an urgent need to understand the potential impacts of electrifying major residential loads such as water and space heating on community load characteristics, resident energy bills, and the utility's distribution system. Behind-the-meter distributed energy resources (DERs), including efficiency measures, photovoltaics (PV), battery storage, managed electric vehicle (EV) charging, and controls such as home energy management systems (HEMS), can significantly alter a neighborhood's load profile and provide benefits to both the residents and the grid. We present a novel approach to characterizing the impact of a hypothetical neighborhood-scale residential retrofit program on individual homes' energy use profiles, associated utility bills, and the local distribution system. We modeled a mixed-fuel community of 30 single-family homes in Denver, Colorado, and compared the effects of retrofit scenarios ranging from conventional energy-efficiency upgrades to full electrification with and without more advanced DER technologies. We analyzed which packages of DERs most reliably enable demand flexibility in response to a time-of-use (TOU) rate for this and similar neighborhoods. Our buildings-to-grid co-simulation framework includes a generic secondary distribution feeder model to capture voltage profiles, transformer loading, and other grid impacts in each case. We also calculated the carbon emissions associated with energy use in the community. The methodology developed here can be broadly applied to community-scale beneficial electrification studies in other regions, climates, utility infrastructures, and building typologies to make specific, targeted recommendations based on quantified projections of energy demand in any given community. Our findings indicate that residential electrification can be achieved without negatively impacting the monthly utility bill, and that a combination of conventional energy-efficiency measures, PV, battery, controls, and managed EV charging to maximize a community's demand flexibility is a promising strategy. Adding DERs (especially PV) as part of efficient electrification produces much bigger savings than efficient electrification without DERs. A key barrier is that upgrades require upfront costs, and modest utility bill savings result in long payback periods.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Scalability and Effectiveness of Smart Charge Management

The rise in electric vehicle (EV) adoption presents growing challenges for power grids, particularly from simultaneous residential charging, which can cause voltage fluctuations and increase feeder peak loads. Baltimore Gas and Electric (BGE), with support from the U.S. Department of Energy, initiated a pilot program to evaluate managed residential EV charging through Smart Charge Management (SCM). This study analyzes real-world charging behavior data from the pilot and feeder-level base loads from BGE to simulate residential charging scenarios through 2035 across the Washington, DC–Baltimore region. Grid impacts under unmanaged charging are compared to three SCM strategies: TOU-immediate, TOU-distributed, and Load Balancing. Results show that the magnitude of peak reduction is highly feeder-dependent. Some feeders achieve reductions of more than 40% at high enrollment levels, while others show improvements closer to 10–15%. This heterogeneity reflects differences in baseline feeder load shapes, EV penetration, and plug-in behavior across customers. Results also highlight trade-offs between shifting load away from peak periods and minimizing secondary demand peaks, offering practical insights for future utility program design.

Electric vehicle↗
DOE OSTI2025

CalderaCast User Manual Version 1.0

CalderaCast is a user-friendly web-based tool for electrical-load forecast, providing stakeholders with a fully customizable decision-support framework that estimates the likely power draw from a possible future electric-vehicle (EV) charging station at a given location on a given day along an alternative fuel corridor (AFC). These EV charging profiles are accurately modeled in CalderaCast using the Caldera software framework developed by Idaho National Laboratories (INL), reflecting the realistic charging levels observed in actual charge events. This tool was developed as part of the National Electric Vehicle Infrastructure (NEVI) program, which is quickly generating substantial interest from would-be charging station operators (CSO), large and small electric utilities, and state transportation planners, some of whom had not seriously considered EV charging previously. All these entities—with or without background in EV infrastructure—must estimate the electricity load that a proposed charging station will generate. This load forecast is critically important for a utility to properly assess the capacity of their distribution network to support the proposed station or properly size grid upgrades for potential load growth due to future EV adoption, vehicle technology improvements, or station growth. This document describes each aspect of the CalderaCast tool and provides guidance to users who are interested in utilizing the tool for their work.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

A Review of Current Research Trends in Power-Electronic Innovations in Cyber–Physical Systems

Here, in this article, a broad overview of the current research trends in power-electronic innovations in cyber–physical systems (CPSs) is presented. The recent advances in semiconductor device technologies, control architectures, and communication methodologies have enabled researchers to develop integrated smart CPSs that can cater to the emerging requirements of smart grids, renewable energy, electric vehicles, trains, ships, the Internet of Things (IoT), and so on. The topics presented in this article include novel power-distribution architectures, protection techniques considering large renewable integration in smart grids, wireless charging in electric vehicles, simultaneous power and information transmission, multihop network-based coordination, power technologies for renewable energy and smart transformer, CPS reliability, transactive smart railway grid, and real-time simulation of shipboard power systems. It is anticipated that the research trends presented in this article will provide a timely and useful overview to the power-electronics researchers with broad applications in CPSs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Quantifying the relationship between electric field enhancement and plasmon-driven electron transfer

Plasmonic materials interact strongly with light to create localized, out-of-equilibrium environments with intense electromagnetic fields known as hotspots. After forming, hotspots dissipate energy into their surroundings and can transfer energy and charge carriers to nearby molecules, giving plasmonic materials the potential to drive reactions with sunlight. However, the field needs a better mechanistic understanding of plasmon–molecule interactions and how the local plasmon environment, specifically the electromagnetic field enhancement and spatial distribution of hotspots, impacts the reaction yield. Here, in this work, we mapped plasmon-driven charge transfer across ordered plasmonic substrates using diffraction-limited surface-enhanced Raman spectroscopy (SERS) microscopy to understand the relationship between the average local electric field enhancement and charge transfer reaction yield. We tracked the plasmon-induced electron transfer to buckminsterfullerene (C 60 ) and found that areas with the greatest SERS intensity were not the areas with the greatest ensemble-averaged reduction of C 60 , suggesting that areas with higher electric field enhancement—or “hotter,” more enhancing hotspots—do not improve the charge transfer reaction yield. This work shows that efforts to improve plasmon-driven charge transfer should not merely focus on creating substrates with extremely enhancing regions but also consider how other factors could optimize photoreduction yields.

Koble, MaKenna M. [Univ. of Minnesota, Minneapolis↗
DOE OSTI2024

Higher-order moments of the elliptic flow distribution in PbPb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

The hydrodynamic flow-like behavior of charged hadrons in high-energy lead-lead collisions is studied through multiparticle correlations. The elliptic anisotropy values based on different orders of multiparticle cumulants, v$_{2}${2k}, are measured up to the tenth order (k = 5) as functions of the collision centrality at a nucleon-nucleon center-of-mass energy of $ \sqrt{s_{\textrm{NN}}} $ = 5.02 TeV. The data were recorded by the CMS experiment at the LHC and correspond to an integrated luminosity of 0.607 nb$^{–1}$. A hierarchy is observed between the coefficients, with v$_{2}${2} > v$_{2}${4} ≳ v$_{2}${6} ≳ v$_{2}${8} ≳ v$_{2}${10}. Based on these results, centrality-dependent moments for the fluctuation-driven event-by-event v$_{2}$ distribution are determined, including the skewness, kurtosis and, for the first time, superskewness. Assuming a hydrodynamic expansion of the produced medium, these moments directly probe the initial-state geometry in high-energy nucleus-nucleus collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2010

Non-Geiger-Mode Single-Photon Avalanche Detector with Low Excess Noise

This design constitutes a self-resetting (gain quenching), room-temperature operational semiconductor single-photon-sensitive detector that is sensitive to telecommunications optical wavelengths and is scalable to large areas (millimeter diameter) with high bandwidth and efficiencies. The device can detect single photons at a 1,550-nm wavelength at a gain of 1 x 10(exp 6). Unlike conventional single photon avalanche detectors (SPADs), where gain is an extremely sensitive function to the bias voltage, the multiplication gain of this device is stable at 1 x 10(exp 6) over a wide range of bias from 30.2 to 30.9 V. Here, the multiplication gain is defined as the total number of charge carriers contained in one output pulse that is triggered by the absorption of a single photon. The statistics of magnitude of output signals also shows that the device has a very narrow pulse height distribution, which demonstrates a greatly suppressed gain fluctuation. From the histograms of both pulse height and pulse charge, the equivalent gain variance (excess noise) is between 1.001 and 1.007 at a gain of 1 x 10(exp 6). With these advantages, the device holds promise to function as a PMT-like photon counter at a 1,550- nm wavelength. The epitaxial layer structure of the device allows photons to be absorbed in the InGaAs layer, generating electron/hole (e-h) pairs. Driven by an electrical field in InGaAs, electrons are collected at the anode while holes reach the multiplication region (InAlAs p-i-n structure) and trigger the avalanche process. As a result, a large number of e-h pairs are created, and the holes move toward the cathode. Holes created by the avalanche process gain large kinetic energy through the electric field, and are considered hot. These hot holes are cooled as they travel across a p -InAlAs low field region, and are eventually blocked by energy barriers formed by the InGaAsP/ InAlAs heterojunctions. The composition of the InGaAsP alloy was chosen to have an 80 meV valance band offset with InAlAs, which is high enough to hinder the transport of the already cooled holes. Being stopped by the energy barrier, holes are accumulated at the junctions to shield the electric field, resulting in a decrease of the electric field in the multiplication region. Because the impact ionization rate is extremely sensitive to the magnitude of the electric field, the field-screening effect drastically reduces the impact ionization rate and quenches the output signals. After the avalanche pulse signal is self-quenched, the accumulated holes at the InGaAsP/ InAlAs interface escape the energy barrier through thermal excitation and tunneling and finally leave the device. The device is thus reset and ready for subsequent photon detection. This recovery time is controlled by the height of the energy barrier and the hole-cooling rate.

Zhao, Kai↗
DOE OSTI2022

Electric Vehicles at Scale (EVs@Scale) Laboratory Consortium

The U.S. Department of Energy (DOE) Electric Vehicles at Scale Lab Consortium (EVs@Scale Lab Consortium) is accelerating research to support the establishment of a secure and scalable national network of charging infrastructure. This network will be critical to support tens of millions of light-, medium-, and heavy-duty EVs on American roads by 2030. The EVs@Scale Lab Consortium brings together national laboratories and key stakeholders to conduct infrastructure research and development (R&D) that advances innovations in, and sets unified standards for, high-power and wireless charging. The effort will also develop technologies to integrate vehicle charging with the power grid, and develop cybersecurity measures to protect drivers, vehicles, equipment, and the grid.

ADVANCED PROPULSION SYSTEMS,POWER TRANSMISSION AND↗
DOE OSTI2021

Search for Lightly Ionizing Particles in SuperCDMS and simulation of neutron backgrounds

The Super Cryogenic Dark Matter Search (SuperCDMS) is a direct-detection dark matter search experiment that primarily aims to search for Weakly Interacting Massive Particles (WIMPs) using state-of-the-art solid-state detection technology. During its operation at the Soudan underground laboratory, germanium detectors were operated with high bias voltage mode known as the CDMS low ionization threshold experiment (CDMSlite) to achieve below-keV thresholds. CDMSlite, for being able to measure small energy depositions in detectors, also provides sensitivity to Lightly Ionizing Particles (LIPs) with very small fractional charges. This thesis will discuss an analysis to search LIPs with the data acquired in CDMSlite mode. An important component for LIPs search is the expected energy-deposition distributions for LIPs falling on the CDMSlite detector. In this thesis, a simulation framework to calculate the energy-deposition distributions is developed. This thesis presents first direct-detection limits on the intensity of cosmogenic LIPs with electric charges smaller than e /(3 × 10 5 ) as well as the strongest limits for charges ≤ e /160, with a minimum intensity of 1.36 × 10 -7 cm -2 s -1 sr -1 at charge e /160.In any rare-event search experiment, understanding background is crucial. Neutrons capable of mimicking dark matter signals are a major background for any dark matter search experiment. A simulation study to estimate the neutron background for an India based dark matter search experiment at Jaduguda Underground Science Laboratory (JUSL) is performed. The experiment at JUSL will be the first phase of a proposed Dark matter search at India-based Neutrino Observatory (DINO). It will be a direct detection experiment with primary aims to search for WIMPs as dark matter candidates. In this thesis, we discuss the methodology of estimating neutron flux at JUSL and report the results. The total neutron flux reaching the laboratory above 1 MeV energy threshold is found to be 5.76(±0.69) × 10 -6 cm -2 s -1 . The impact of neutron background on the sensitivity of the experiment to detect dark matter at JUSL is also discussed. The thesis is organized as follows. Chapter 1 provides a brief introduction to the Lightly Ionizing Particle (LIPs). The analysis to search LIPs in SuperCDMS is briefly outlined in the chapter. This chapter also discusses the importance of neutron background estimates in a dark matter search experiment, more specifically, in the context of a proposed India-based dark matter search experiment at Jaduguda Underground Science Laboratory. In Chapter 2, the SuperCDMS experiment is introduced. In Chapter 3, the framework developed to perform simulations for Lightly Ionizing Particles is presented. In Chapter 4, the LIPs search analysis with the CDMSlite data and the results are discussed. In Chapter 5, the simulation of neutron background and the feasibility of dark-matter search at JUSL is discussed. Finally, conclusions from all the results discussed in this thesis are presented in Chapter 6.

Banik, Samir↗
DOE OSTI2022

Search for lightly ionizing particles in superCDMS and simulation of neutron backgrounds

The Super Cryogenic Dark Matter Search (SuperCDMS) is a direct-detection dark matter search experiment that primarily aims to search for Weakly Interacting Massive Particles (WIMPs) using state-of-the-art solid-state detection technology. During its operation at the Soudan underground laboratory, germanium detectors were operated with high bias voltage mode known as the CDMS low ionization threshold experiment (CDMSlite) to achieve below-keV thresholds. CDMSlite, for being able to measure small energy depositions in detectors, also provides sensitivity to Lightly Ionizing Particles (LIPs) with very small fractional charges. This thesis will discuss an analysis to search LIPs with the data acquired in CDMSlite mode. An important component for LIPs search is the expected energy-deposition distributions for LIPs falling on the CDMSlite detector. In this thesis, a simulation framework to calculate the energy-deposition distributions is developed. This thesis presents first direct-detection limits on the intensity of cosmogenic LIPs with electric charges smaller than e/(3 × 105) as well as the strongest limits for charges ≤ e/160, with a minimum intensity of 1.36 × 10-7 cm-2s-1sr-1 at charge e/160.In any rare-event search experiment, understanding background is crucial. Neutrons capable of mimicking dark matter signals are a major background for any dark matter search experiment. A simulationmore » study to estimate the neutron background for an India based dark matter search experiment at Jaduguda Underground Science Laboratory (JUSL) is performed. The experiment at JUSL will be the first phase of a proposed Dark matter search at India-based Neutrino Observatory (DINO). It will be a direct detection experiment with primary aims to search for WIMPs as dark matter candidates. In this thesis, we discuss the methodology of estimating neutron flux at JUSL and report the results. The total neutron flux reaching the laboratory above 1 MeV energy threshold is found to be 5.76(±0.69) × 10-6 cm-2s-1. The impact of neutron background on the sensitivity of the experiment to detect dark matter at JUSL is also discussed. The thesis is organized as follows. Chapter 1 provides a brief introduction to the Lightly Ionizing Particle (LIPs). The analysis to search LIPs in SuperCDMS is briefly outlined in the chapter. This chapter also discusses the importance of neutron background estimates in a dark matter search experiment, more specifically, in the context of a proposed India-based dark matter search experiment at Jaduguda Underground Science Laboratory. In Chapter 2, the SuperCDMS experiment is introduced. In Chapter 3, the framework developed to perform simulations for Lightly Ionizing Particles is presented. In Chapter 4, the LIPs search analysis with the CDMSlite data and the results are discussed. In Chapter 5, the simulation of neutron background and the feasibility of dark-matter search at JUSL is discussed. Finally, conclusions from all the results discussed in this thesis are presented in Chapter 6.« less

Banik, Samir↗
DOE OSTI2022

The Illumination of Thunderclouds by Lightning: 3. Retrieving Optical Source Altitude

Abstract Optical space‐based lightning sensors such as the Geostationary Lightning Mapper (GLM) detect and geolocate lightning by recording rapid changes in cloud top illumination. While lightning locations can be determined to within a pixel on the GLM imaging array, these instruments are not individually able to natively report lightning altitude. It has previously been shown that thunderclouds are illuminated differently based on the altitude of the optical source. In this study, we examine how altitude information can be extracted from the spatial distributions of GLM energy recorded from each optical pulse. We match GLM “groups” with Lightning Mapping Array (LMA) source data that accurately report the 3‐D positions of coincident Radio‐Frequency (RF) emitters. We then use machine learning methods to predict the mean LMA source altitudes matched to GLM groups using metrics from the optical data that describe the amplitude, breadth, and texture of the group spatial energy distribution. The resulting model can predict the LMA mean source altitude from GLM group data with a median absolute error of <1.5 km, which is sufficient to determine the location of the charge layer where the optical energy originated. This model is able to capture changes to the source altitude distribution in response to convective processes in the thunderstorm, and the GLM predictions can reveal the vertical structure of individual flashes ‐ enabling 3‐D flash geolocation with GLM for the first time. Future work will account for differences in thunderstorm charge/precipitation structures and viewing angle across the GLM Field of View.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

Helium escape from the Earth's atmosphere - The charge exchange mechanism revisited

We have studied the escape of neutral helium from the terrestrial atmosphere through exothermic charge exchange reactions between He(+) ions and the major atmospheric constituents N2, O2 and O. Elastic collisions with the neutral background particles were treated quantitatively using a recently developed kinetic theory approach. An interhemispheric plasma transport model was employed to provide a global distribution of He(+) ions as a function of altitude, latitude and local solar time and for different levels of solar ionization. Combining these ion densities with neutral densities from an MSIS model and best estimates for the reaction rate coefficients of the charge exchange reactions, we computed the global distribution of the neutral He escape flux. The escape rates show large diurnal and latitudinal variations, while the global average does not vary by more than a factor of three over a solar cycle. We find that this escape mechanism is potentially important for the overall balance of helium in the Earth's atmosphere. However, more accurate values for the reaction rate coefficients of the charge exchange reactions are required to make a definitive assessment of its importance.

Lie-Svendsen, O.↗
DOE OSTI2025

Particle production as a function of charged-particle flattenicity in 𝑝⁢𝑝 collisions at $\sqrt{s}$ = 13 TeV

This paper reports the first measurement of the transverse momentum (𝑝 T ) spectra of primary charged pions, kaons, (anti)protons, and unidentified particles as a function of the charged-particle flattenicity in pp collisions at $\sqrt{s}$ =13 TeV. Flattenicity is a novel event shape observable that is measured in the pseudorapidity intervals covered by the V0 detector, 2.8 < 𝜂 < 5.1 and −3.7 < 𝜂 < −1.7. According to QCD-inspired phenomenological models, it shows sensitivity to multiparton interactions and is less affected by biases toward larger 𝑝 T due to local multiplicity fluctuations in the V0 acceptance than multiplicity. The analysis is performed in minimum-bias (MB) as well as in high-multiplicity events up to 𝑝 T = 20 GeV/⁢𝑐. The event selection requires at least one charged particle produced in the pseudorapidity interval |𝜂| < 1. The measured 𝑝 T distributions, average 𝑝 T , kaon-to-pion and proton-to-pion particle ratios, presented in this paper, are compared to model calculations using pythia 8 based on color strings and EPOS LHC. The modification of the 𝑝 T -spectral shapes in low-flattenicity events that have large event activity with respect to those measured in MB events develops a pronounced peak at intermediate 𝑝 T (2 < 𝑝 T < 8 GeV/𝑐), and approaches the vicinity of unity at higher 𝑝 T . The results are qualitatively described by pythia, and they show different behavior than those measured as a function of charged-particle multiplicity based on the V0M estimator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Polariton Control of Molecular Charge Transfer in Perylene Diimide Semiconductors

We report the modulation of molecular charge transfer in a bay-substituted perylene diimide derivative embedded in a planar distributed Bragg reflector microcavity. Angle-resolved reflectance spectra confirm the formation of upper and lower polaritons with clear Rabi splitting, indicating strong coupling between the cavity mode and molecular excitons. Using broadband transient absorption spectroscopy, we compare the ultrafast dynamics of cavity and non-cavity films. While excited-state absorption and stimulated emission pathways remain largely unchanged, kinetic modeling reveals a moderate increase in the charge transfer rate and yield under strong coupling. This enhancement is attributed to a reduction in the effective driving force via the formation of the lower polariton, placing the system deeper into the Marcus inverted regime. Our results demonstrate a promising non-chemical method leveraging cavity quantum electrodynamics to modulate charge separation processes in molecular semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

How Improved Forecasting Can Increase the Bulk Power System Value of Price-Responsive Electric Vehicle Managed Charging

Personal light-duty vehicle (LDV) electric vehicle managed charging (EVMC) can reduce power system costs by better aligning electric vehicle (EV) charging with locations and times of low energy cost or infrastructure use. The need to coordinate charging demand across thousands to millions of vehicles while preserving mobility service is a barrier to realizing the value of EVMC. Price-responsive dispatch mechanisms like time-of-use rates (TOU) and hourly real-time prices (RTP) are attractive compared to direct load control (DLC) because they only require one-way communications and local controls. However, increasing participation in price responsive mechanisms can induce costly-to-serve spikes in load and otherwise increase, rather than decrease, production costs. We quantify the ability of improved EVMC forecasting to sustain savings from price responsive mechanisms beyond the limit of 14% of LDVs actively participating observed in previous work. Perfect forecasting of price-responsive EV load makes TOU and RTP value-competitive with a low-error DLC formulation with up to 27% (within-week flexibility) to 45% or more (within-session flexibility) of LDVs participating in EVMC in an envisioned New England power system with 84% clean energy. Additional costs of implementing DLC should be no more than tens of dollars per vehicle-year if DLC is to be value-competitive with accurately forecast price-responsive EVMC for double-digit percentage shares of LDVs participating.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Search for a light charged Higgs boson in the H$^\pm$ $\to $ cs channel in proton-proton collisions at $\sqrt{s} =$ 13 TeV

A search is conducted for a low-mass charged Higgs boson produced in a top quark decay and subsequently decaying into a charm and a strange quark. The data sample was recorded in proton-proton collisions at s=13 TeV by the CMS experiment at the LHC and corresponds to an integrated luminosity of 35.9 fb-1. The search is performed in the process of top quark pair production, where one top quark decays to a bottom quark and a charged Higgs boson and the other to a bottom quark and a W boson. With the W boson decaying to a charged lepton (electron or muon) and a neutrino, the final state comprises an isolated lepton, missing transverse momentum, and at least four jets, of which two are tagged as b jets. To enhance the search sensitivity, one of the jets originating from the charged Higgs boson is required to satisfy a charm tagging selection. No significant excess beyond standard model predictions is found in the dijet invariant mass distribution. An upper limit in the range 1.68%–0.25% is set on the branching fraction of the top quark decay to the charged Higgs boson and bottom quark for a charged Higgs boson mass between 80 and 160 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Quark counting, Drell-Yan West, and the pion wave function

The relation between the pion's quark distribution function, 𝑞⁡(𝑥), its light-front wave function, and the elastic charge form factor, 𝐹⁡(Δ 2 ), is explored. The square of the leading-twist pion wave function at a special probe scale, 𝜁 𝐻 , is determined using models and Poincaré covariance from realistic results for 𝑞⁡(𝑥). This wave function is then used to compute form factors with the result that the Drell-Yan-West and quark counting relationships are not satisfied. A new relationship between 𝑞⁡(𝑥) and 𝐹⁡(Δ 2 ) is proposed.

Form factors↗
DOE OSTI2021

Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Electric double layer (EDL) represents one of the most basic concepts in electrochemistry and is pertinent to diverse engineering applications ranging from electrocatalysis to energy storage. Whereas phenomenological and coarse-grained models have been long established to describe ionic distributions in the diffuse layer, a faithful prediction of the physicochemical properties of the electrode–electrolyte interface from a molecular perspective remains a daunting challenge. In this work, we investigate the charging behavior of an Ag (111) electrode in NaF aqueous solutions leveraging experimental results and theoretical calculations based on the classical density functional theory for ion distributions in the diffuse layer and on the joint density functional theory (JDFT) for the electronic structure. When the Ag electrode is applied with a negative voltage, the surface charge density can be reasonably described by assuming a neutral Stern layer with the dielectric constant dependent on the local electric field as predicted by the Kirkwood equation. However, the specific adsorption of F− ions must be considered when the electrode is positively charged and the fluoride adsorption can be attributed to both physical and chemical interactions. Qualitatively, F− binding and partial charge transfer are supported by JDFT calculations, which predict an increased binding energy as the voltage increases. Our findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.

Wang, Xuepeng (ORCID:0000000285704546)↗