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DOE OSTI2025

Vertically Aligned Carbon Nanotubes Grown on Copper Foil as Electrodes for Electrochemical Double Layer Capacitors

This study reports a binder-free, catalyst-free method for fabricating vertically aligned carbon nanotubes (VACNTs) directly on copper (Cu) foil using plasma-enhanced chemical vapor deposition (PECVD) for electrochemical double-layer capacitor (EDLC) applications. This approach eliminates the need for catalyst layers, polymeric binders, or substrate pre-treatments, simplifying electrode design and enhancing electrical integration. The resulting VACNTs form a dense, uniform, and porous array with strong adhesion to the Cu substrate, minimizing contact resistance and improving conductivity. Electrochemical analysis shows gravimetric specific capacitance (C grav ) and areal specific capacitance (C areal ) of 8 F g −1 and 3.5 mF cm −2 at a scan rate of 5 mV/s, with low equivalent series resistance (3.70 Ω) and charge transfer resistance (0.48 Ω), enabling efficient electron transport and rapid ion diffusion. The electrode demonstrates excellent rate capability and retains 92% of its initial specific capacitance after 3000 charge–discharge cycles, indicating strong cycling stability. These results demonstrate the potential of directly grown VACNT-based electrodes for high-performance EDLCs, particularly in applications requiring rapid charge–discharge cycles and sustained energy delivery.

25 ENERGY STORAGE↗

DOE OSTI2023

Role of Anions in Stabilizing the [Zn–Al] Layered Double Hydroxides: A Thermodynamic Study

Here, room-temperature acid solution calorimetry, high-temperature oxide melt solution calorimetry, and low-temperature heat capacity measurements were employed to calculate the thermodynamic stabilities of the [Zn–Al–X] layered double hydroxides (LDH) containing different anions (X = Cl – , CO 3 2– , and SO 4 2– ). Cryogenic heat capacity measurements demonstrated a Schottky-type anomaly in the heat capacity of all three LDHs below 11 K. This anomaly is attributed to the tunneling of protons between adjacent oxygen atoms in the LDH interlayer as this creates an energy system similar to a two-level system modeled with a Schottky term. These heat capacity measurements were also used to determine vibrational entropies which, when combined with configurational entropies, provide standard entropies of these LDHs. Enthalpies of formation of LDHs from binary components were determined and combined with the entropies of formation to calculate Gibbs free energies. Based on these values, the order of stability is [Zn–Al–SO 4 ] > [Zn–Al–CO 3 ] > [Zn–Al–Cl]. This trend results from a combination of the interlayer spacing, amount of water in the interlayer, interactions among the interlayer species, and interactions between the metal hydroxide layer and the interlayer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Ionic Liquids at Electrified Interfaces: From Double Layers to Decomposition

Ionic liquids are versatile electrolytes whose properties at electrified interfaces have the potential to enable technologies such as supercapacitors and Li-metal battery anodes. At electrified carbon surfaces, ionic liquids form an electric double layer that stores energy and provides the foundation for supercapacitors. At electrified lithium surfaces, ionic liquids decompose to form a solid electrolyte interphase that has the potential to stabilize Li-metal anodes in rechargable batteries. The behavior of two ionic liquids of technological importance, [pyr14][TFSI] and [EMIM][BF4], are examined at these electrified interfaces through molecular dynamics and ab initio techniques.

Haskins, Justin B.↗

NASA NTRS2018

Ionic Liquids at Electrified Interfaces: from Double Layers to Decomposition

Haskins, Justin B.↗

NASA NTRS2018

Ionic Liquids at Electrified Interfaces: from Double Layers to Decomposition

Haskins, Justin B.↗

DOE OSTI2021

Autogenous formation and smart behaviors of nitrite- and nitrate-intercalated layered double hydroxides (LDHs) in Portland cement-metakaolin-dolomite blends

In this work, the influence of sodium nitrite (NaNO{sub 2}) and sodium nitrate (NaNO{sub 3}) corrosion inhibitors on the composition, structure, and chloride binding behaviors of layered double hydroxides (LDHs) formed in ternary ordinary Portland cement-metakaolin-dolomite (OPC-MK-DM) systems is studied. The results show that the nitrite and nitrate anions are preferably intercalated in the CaAl LDHs (AFm phases), but not in the MgAl LDHs (hydrotalcite-type phases) due to its limited formation in these ternary cementitious systems cured at ambient temperature. The autogenously formed nitrate- and nitrite-AFm phases are decomposed upon chloride exposure accompanied by Friedel's salts formation, potentially releasing corrosion inhibitive ions to the pore solution in a progressive manner. The NaNO{sub 2} and NaNO{sub 3} incorporation in ternary OPC-MK-DM binders marginally lowers chloride binding capacity but reduces its penetration resistance mainly due to pore coarsening. Nevertheless, a strong linear correlation can be established between the water-soluble and total chloride contents in ternary OPC-MK-DM systems, regardless of OPC replacement level and corrosion inhibitor incorporation.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Adsorption of Molecular Nitrogen in Electrical Double Layers near Planar and Atomically Sharp Electrodes

Here, the adsorption of gas molecules at electrode–electrolyte interfaces is an important step in electrochemical reactions. Using molecular dynamics simulations, we investigate the adsorption of dissolved N 2 in the electrical double layers (EDLs) of an aqueous electrolyte near planar and 1 nm radius spherical carbon electrodes. The adsorption of N 2 is found to be overall enriched near neutral electrodes regardless of their surface curvature, although it can be locally enriched or depleted depending on the distance from the electrode surface. In comparison, the adsorption of N 2 in the EDL near negatively charged electrodes is found to increase under a moderate surface charge density, but decrease under a high surface charge density, especially near a planar electrode. By analyzing the potential of mean force for dissolved N 2 , the solvent-induced effects are found to play important roles in influencing the adsorption of N 2 in the EDLs. The adsorption behavior of N 2 molecules, especially their dependence on the surface charge and curvature of electrodes, is further rationalized by examining the structure of interfacial water molecules, their interference with the hydration shell of N 2 , and their modification by the electrification of electrodes.

42 ENGINEERING↗

NASA NTRS1980

Progress in MOSFET double-layer metalization

Report describes one-year research effort in VLSL fabrication. Four activities are described: theoretical study of two-dimensional diffusion in SOS (silicon-on-sapphire); setup of sputtering system, furnaces, and photolithography equipment; experiments on double layer metal; and investigation of two-dimensional modeling of MOSFET's (metal-oxide-semiconductor field-effect transistors).

Gassaway, J. D.↗

DOE OSTI2016

Enhancing the Capacitive Performance of Electric Double-Layer Capacitors with Ionic Liquid Mixtures

Formulating room-temperature ionic liquid (RTIL) mixed electrolytes was recently proposed as an effective and convenient strategy to increase the capacitive performance of electrochemical capacitors. In this paper, we investigate the electrical double-layer (EDL) structure and the capacitance of two RTILs, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EMI-TFSI) and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI-BF 4 ), and their mixtures with onion-like carbon electrodes using experiment and classical density functional theory. The principal difference between these ionic liquids is the smaller diameter of the BF 4 – anion relative to the TFSI – anion and the EMI + cation. A volcano-shaped trend is identified for the capacitance versus the composition of the RTIL mixture. The mixture effect, which makes more counterions pack on and more co-ions leave from the electrode surface, leads to an increase of the counterion density within the EDL and thus a larger capacitance. Finally, these theoretical predictions are in good agreement with our experimental observations and offer guidance for designing RTIL mixtures for EDL supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions

Reactions at mineral interfaces with aqueous solutions control many geochemical and biogeochemical processes in the Earth’s critical zone. At the molecular level, insights into important properties such as the structure of the electrical double layer (EDL) at specific mineral interfaces continue to improve due to the increasing fidelity of laboratory instrumentation and computational approaches. However, molecular simulation approaches suffer from limited reach into relevant scales of time, length, and system complexity. To span this gap, a novel hybrid approach that couples first principle plane-wave density functional theory (DFT) with classical DFT (cDFT) is demonstrated and applied to calcite (104) interfaces with various electrolytes. In this approach, a region of interest described using DFT interacts with the surrounding medium described using cDFT to arrive at a self-consistent ground state. Benchmarking against experimental observations and entirely first principle DFT simulations demonstrates that this hybrid model efficiently encompasses the key short-range and collective interactions in the EDL. Simulations of calcite (104)/solution interfaces reveal the key static and dynamic polarization interactions that give rise to structuring of ions and water. Ion hydration interactions have the strongest effect on the depth of the first minimum in the density distribution of counterions at the surface, and the position and width of the first density peak is largely determined by the strength of ion-correlation forces. Finer details of ion distributions are controlled by mutual polarization of the calcite surface and interfacial electrolyte. Finally, this new ability to efficiently and rigorously predict EDL structure at mineral surfaces in contact with complex solutions paves the way to accurately modeling sorption, nucleation, dissolution, and growth in realistic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Mechanochemical synthesis and intercalation of Ca(II)Fe(III)-layered double hydroxides

A mechanochemical method (grinding the components without added water – dry grinding, followed by further grinding in the presence of minute amount of water or NaOH solution – wet grinding) was used in this work for the preparation and intercalation of CaFe-layered double hydroxides (LDHs). Both the pristine LDHs and the amino acid anion (cystinate and tyrosinate) intercalated varieties were prepared by the two-step grinding procedure in a mixer mill. By systematically changing the conditions of the preparation method, a set of parameters could be determined, which led to the formation of close to phase-pure LDH. The optimisation procedure was also applied for the intercalation processes of the amino acid anions. The resulting materials were structurally characterised by a range of methods (X-ray diffractometry, scanning electron microscopy, energy dispersive analysis, thermogravimetry, X-ray absorption and infra-red spectroscopies). It was proven that this simple mechanochemical procedure was able to produce complex organic–inorganic nanocomposites: LDHs intercalated with amino acid anions. - Graphical abstract: Amino acid anion-Ca(II)Fe(III)-LDHs were successfully prepared by a two-step milling procedure. - Highlights: • Synthesis of pristine and amino acid intercalated CaFe-LDHs by two-step milling. • Identifying the optimum synthesis and intercalation parameters. • Characterisation of the samples with a range of instrumental methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Epitaxial heterointerfacial electron bridge synchronizes oxygen evolution activity and stability on a layered double hydroxide surface

Scalable green hydrogen production via electrocatalytic water splitting is largely restricted by the insufficient activity and stability of oxygen evolution reaction (OER) catalysts at the anode. As a class of the most active OER catalysts in alkaline electrolyzers, the application of layered double hydroxides (LDHs) remains a main challenge owing to the unstable lattice oxygen dissolution due to the dominant lattice oxygen-involving OER mechanism during long-term operation. Herein, we found that using an epitaxial hetero-interfacing nickel hydroxide (namely Ni(OH) 2 ) as an electron bridge between an active FeCo LDH and Ni foam support to form an LDH*/NFO catalyst, the electronic storage capacity around the Fermi level (-0.5 to +0.5 eV, e-D FE ) sharply increases from 0.93 per cell to 1.51 per cell. Subsequently, we demonstrate that this high e-D FE enables ceaseless and fast power injection into the kinetic process of intermediate species conversion and inhibits lattice oxygen dissolution in the active FeCo LDH. Consequently, it demonstrated a low OER overpotential of 246 mV at a current density of 100 mA cm -2 and ultrahigh stability for up to 3500 hours with an ultraslow overpotential increase rate of 9.4 × 10 -3 mV h -1 . Therefore, we developed an epitaxial hetero-interfacial electron bridging strategy to synchronize the activity and stability of available catalysts for scalable green hydrogen production via electrocatalytic water splitting.

25 ENERGY STORAGE↗

DOE OSTI2025

Surface Charge in Electrical Double Layer as a Kinetic Descriptor of Electrocatalytic Reactions

The successful commercialization of electrochemical energy-conversion systems hinges on a deeper understanding of electrocatalytic reaction kinetics. Despite extensive research, a key descriptor that characterizes electrolyte effects on reaction kinetics remains elusive. Here, surface charge in electrical double layers (EDLs) is introduced as a descriptor for electrolyte-dependent kinetics. The surface charge is calculated with a continuum EDL model parameterized by density-functional theory. The model is validated by reproducing the anomalously low slope of Pt(111) in Parsons-Zobel plots. Strong correlations are observed between calculated surface charge and experimental kinetic currents for hydrogen evolution, oxygen reduction, and CO 2 -reduction reactions across various pH levels and cationic species. These correlations can be either promotional or inhibitory, depending on solute-intermediate interactions. In acidic media, incorporating adsorbate charge captures specific adsorption effects in oxygen reduction reaction. In conclusion, these findings establish surface charge density as a key descriptor for electrolyte-dependent kinetics, which will guide the design of the electrode/electrolyte interface.

Adsorption↗

DOE OSTI2016

Modeling Electric Double Layer Effects on Charge Transfer at Flow Battery Electrode/Electrolyte Interfaces

The proposal aims to model interfacial processes associated with redox flow batteries (RFB) for grid/stationary storage, with the ultimate goal of helping design new electrolytes, electrodes, redox species, and interfaces. It addresses the linked problems of electric double layer (EDL) structure and electron transfer at model electrode/electrolyte interfaces. Fast electron transfer partly determines which redox species are viable for flow batteries (along with solubility, viscosity, etc.). Commercial systems apply aqueous, vanadium-based complexes, but other choices and organic electrolytes with larger voltage windows are the subject of active research at Sandia and elsewhere. The high salt concentration present in flow battery electrolytes yields non-trivial EDL consisting of solvents, counter-ions, co-ions, and redox species (at different charge states at the charging voltage threshold). EDL strongly influences electron transfer, especially when redox “mediators” are used. Modeling this key missing information is the main challenge. Our proposal seeks to apply Sandia’s LAMMPS molecular dynamics code. As a proof of principle, we study minimal model systems (graphite electrode, with ferrocene and fluornone as redox-active species). These model "catholyte" and "anolyte" molecules exhibit low reorganization energies (in the sense of Marcus theory) and are most amenable to EDL simulations which involve switching of redox states to mimic electron transfer. This study will enable future modeling and design of redox species relevant to flow batteries and redox mediators used at Sandia for other purposes.

25 ENERGY STORAGE↗

NASA NTRS1989

Advanced double layer capacitors

There is a need for large amounts of power to be delivered rapidly in a number of airborne and space systems. Conventional, portable power sources, such as batteries, are not suited to delivering high peak power pulses. The charge stored at the electrode-electrolyte double layer is, however, much more assessible on a short time scale. Devices exploiting this concept were fabricated using carbon and metal oxides (Pinnacle Research) as the electrodes and sulfuric acid as the electrolyte. The approach reported, replaces the liquid sulfuric acid electrolyte with a solid ionomer electrolyte. The challenge is to form a solid electrode-solid ionomer electrolyte composite which has a high capacitance per geometric area. The approach to maximize contact between the electrode particles and the ionomer was to impregnate the electrode particles using a liquid ionomer solution and to bond the solvent-free structure to a solid ionomer membrane. Ruthenium dioxide is the electrode material used. Three strategies are being pursued to provide for a high area electrode-ionomer contact: mixing of the RuOx with a small volume of ionomer solution followed by filtration to remove the solvent, and impregnation of the ionomer into an already formed RuOx electrode. RuOx powder and electrodes were examined by non-electrochemical techniques. X-ray diffraction has shown that the material is almost pure RuO2. The electrode structure depends on the processing technique used to introduce the Nafion. Impregnated electrodes have Nafion concentrated near the surface. Electrodes prepared by the evaporation method show large aggregates of crystals surrounded by Nafion.

Sarangapani, S.↗

DOE OSTI2018

Construction of Ni-Co-Mn layered double hydroxide nanoflakes assembled hollow nanocages from bimetallic imidazolate frameworks for supercapacitors

Highlights: • Bimetallic Co-Mn ZIF is successfully prepared. • N-Co-Mn LDH nanoflakes assembled hollow nanocage is constructed by a MOF templating method. • The N-Co-Mn LDH exhibits excellent pseudocapacitive performance. - Abstract: Layered double hydroxides (LDHs) with 3-dimentional (3D) hollow nanoarchitetures are highly desirable for energy related applications. In this study, Ni-Co-Mn LDH nanoflakes assembled hollow nanocages are constructed from bimetallic imidazolate framworks precursors. Benefiting from the 3D hierarchical porous strcuture and composition, the as-synthesized ternary Ni-Co-Mn LDH hollow nanocage, as a electrode for supercapacitor, demonstrates a remarkable electrochemical performance with a high specific capacitance of 2012.5 F g{sup −1} at 1 A g{sup −1} and a good rate capacity of 75.0% retention at 10 A g{sup −1}, significantly outperforming binary Ni-Co LDH (1266.2 F g{sup −1} at 1 A g{sup −1}, 41.8% retention at 10 A g{sup −1}). This work demonstrates the construction of 3D hollow nanostructured LDH with multicomponent compositions for the first time, and can be simply extended to construct other hollow structured electrode materials for energy storage devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2018

Introducing Fe 2+ into Nickel–Iron Layered Double Hydroxide: Local Structure Modulated Water Oxidation Activity

Abstract Exploring materials with regulated local structures and understanding how the atomic motifs govern the reactivity and durability of catalysts are a critical challenge for designing advanced catalysts. Herein we report the tuning of the local atomic structure of nickel–iron layered double hydroxides (NiFe‐LDHs) by partially substituting Ni 2+ with Fe 2+ to introduce Fe‐O‐Fe moieties. These Fe 2+ ‐containing NiFe‐LDHs exhibit enhanced oxygen evolution reaction (OER) activity with an ultralow overpotential of 195 mV at the current density of 10 mA cm −2 , which is among the best OER catalytic performance to date. In‐situ X‐ray absorption, Raman, and electrochemical analysis jointly reveal that the Fe‐O‐Fe motifs could stabilize high‐valent metal sites at low overpotentials, thereby enhancing the OER activity. These results reveal the importance of tuning the local atomic structure for designing high efficiency electrocatalysts.

Cai, Zhao↗

DOE OSTI2015

RECONNECTION-DRIVEN DOUBLE LAYERS IN THE STRATIFIED PLASMA OF THE SOLAR TRANSITION REGION: SUPPLY OF HOT PLASMA INTO THE CORONA

A novel mechanism for the supply of hot plasma into the corona from the chromosphere is suggested here; the mechanism involves collisionless magnetic reconnection (CMR) in the transition region (TR) followed by double layer (DL) formation in the enhanced expansion of the chromospheric cold plasma mixed with CMR-heated hot electrons. It is well known that (i) the CMR produces energetic electrons and (ii) DLs naturally form in expanding dense plasmas containing a minor population of hot electrons. We apply these plasma physics facts to the dynamics of stratified plasma in the TR. In the TR where densities fall below ∼10{sup 16} m{sup −3}, all collisional mean-free paths, electron–ion, ion–neutral, and electron–neutral, become long enough to render plasma collisionless at kinetic scale lengths, making CMR and DL formation possible. The DLs accelerate the chromospheric cold ions to energies comparable to the energy of the hot electrons. When the upflowing energized ions neutralized by the escaping hot electrons thermalize, the resulting hot tenuous plasma supplies an energy flux ∼3 × 10{sup 5} erg cm{sup −2} s{sup −1} = 3 × 10{sup 2} J m{sup −2} s{sup −1} into the corona. The CMR–DL mechanism introduces sudden transitions in the TR as microstructures in both density and energy. The global transition in the TR could be a fractal structure containing such microscopic features. If not impossible, it is difficult to measure such microstructures, but it seems that the coronal heating begins in the nearly collisionless TR by CMR and DL formation.

79 ASTRONOMY AND ASTROPHYSICS↗