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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The influence of protein electrostatics on potential inversion in flavoproteins

Biology uses relatively few electron-transfer cofactors, tuning their potentials, electronic couplings, and reorganization energies to carry out the required chemistry. It is remarkable that the potential ordering of two-electron transfer active flavins can be normal (first oxidation at low potential and second oxidation at high potential) or inverted, and the gap between the potentials can be as large as one volt. Analysis based on structural bioinformatics and electrostatics indicates that the ordering of the flavin redox potential is influenced by protein electrostatics. In all 36 flavoproteins examined, the introduction of a negative charge near the flavin in silico increases the extent of potential inversion (by lowering the electrochemical potential of the second electron-transfer step); the introduction of a positive charge near the flavin favors normally ordered potentials. We also find that the addition of positive charges increases the electrochemical potential for the naturally occurring one-electron transition in flavodoxins (between deprotonated hydroquinone and neutral semiquinone) and also increases the second one-electron transition in bifurcating flavins (between anionic semiquinone and fully oxidized flavin). Finally, we find that proximity of a proton acceptor, notably conserved arginine, supports proton-coupled electron transfer because it may act as a proton acceptor, promoting potential inversion. This key arginine residue may enable two-electron transfer chemistry by promoting the proton-coupled electron transfer process over the pure electron transfer process, suggesting how a protein's flavin environment may influence one- or two-electron chemistry in flavoproteins.

Singh, Niven [Duke Univ., Durham, NC (United State↗
DOE OSTI2024

A gyrokinetic simulation model for 2D equilibrium potential in the scrape-off layer of a field-reversed configuration

The equilibrium potential structure in the scrape-off layer (SOL) of the field-reversed configuration (FRC) can be affected by the penetration of edge biasing applied at the divertor ends. The primary focus of the paper is to establish a formulation that accurately captures both parallel and radial variations of the two-dimensional (2D) potential in SOL. The formulation mainly describes a quasi-neutral plasma with a logical sheath boundary. A full-f gyrokinetic ion model and a massless electron model are implemented in the GTC-X code to solve for the self-consistent equilibrium potential, given fixed radial potential profiles at the boundaries. The first essential point of this 2D model lies in its ability to couple radial and parallel dynamics stemming from resistive currents and drag force on ions. The model successfully recovers the fluid force balance and continuity equations. These collisional effects on 2D potential mainly appear through the density profile changes, modifying the potential through electron pressure gradient. This means an accurate prescription of electron density and temperature profiles is important in predicting the potential structure in the FRC SOL. The Debye sheath potential and the potential profiles applied at the boundaries can be additional factors contributing to the 2D variations in SOL. This comprehensive full-f scheme holds promise for future investigations into turbulent transport in the presence of the self-consistent 2D potential together with the non-Maxwellian distributions and open boundary conditions in the FRC SOL.

Physics↗
DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Insight Into the High-Potential Branch of the Alternate Nad+-Dependent NADPH:Ferredoxin Oxidoreductase II (NfnII) from Pyrococcus Furiosus. Evidence for the Gating Step in Electron Bifurcation

We have investigated the rapid-reaction kinetics of the NAD+-dependent NADPH:ferredoxin oxidoreductase II (NfnII) from Pyrococcus furiosus, permitting a comparison with recent work done with the paralog NfnI from the same organism. The half-potentials of the electron-bifurcating L-FAD are highly crossed in both NfnI, meaning the potential for the quinone/semiquinone couple is significantly lower than that for the semiquinone/hydroquinone couple so that the semiquinone oxidation state is thermodynamically unstable. The same appears to be the case with NfnII on the basis of its similar behavior in transient absorption spectroscopy experiments and the absence of any evidence for FAD*- accumulation in the course of reductive titrations (which would be manifested as a transient increase in absorbance at ~380 nm)1. Reductive titrations with both the one-electron donor sodium dithionite and the obligate two-electron donor NADPH demonstrate that, in contrast to NfnI, little FADH* accumulates in the high-potential pathway of NfnII in the course of reduction, as reflected in the absence of a transient increase in absorbance in the 500-600 nm region. This indicates that the half-potentials of the S-FAD are crossed in NfnII by a minimum of 120 mV. Rapid-reaction experiments mixing oxidized NfnII with NADPH also show no evidence of S-FADH* accumulation. Furthermore, the enzyme is only partially reduced at the end of the reaction with NADPH, indicating that there is little electron transfer into the high-potential pathway of NfnII. When the reaction is carried out in the presence of the one-electron carrier ferredoxin, only approximately one equivalent of ferredoxin becomes reduced, in contrast to the maximum of three equivalents seen with NfnI. This is consistent with only a single electron bifurcation event taking place under these conditions with NfnII, with only a single high-potential electron passing into the [2Fe-2S] cluster of the high-potential pathway of NfnII but not progressing further to the S-FAD. This accounts for the observation that NfnII has greatly reduced bifurcating activity compared to NfnI. The lack of electron transfer into the S-FAD of NfnII due to its crossed half-potentials prevents successive bifurcation activity and indicates that electron transfer within the high-potential branch gates bifurcation activity in NfnI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Prediction of Redox Potentials for Ac, Th, and Pa in Aqueous Solution

Density functional theory in conjunction with small core pseudopotentials and the associated basis sets was used to calculate potentials for multiple redox couples, covering a range of oxidation states for Ac (0 to III), Th (0 to IV), and Pa (0 to V) in aqueous solution. Solvation effects were incorporated using a supermolecule-continuum approach, with 30 water molecules representing two solvation shells, and the COSMO and SMD implicit solvation models. The calculated geometries for Ac(III), Th(IV), and Pa(V) were in reasonable agreement with the available experimental data. Using the COSMO model with the B3LYP functional, the calculated redox potentials were within ± 0.2 V from experiment for most redox couples. Several pathways were explored for the Pa(V/IV) redox couple for different forms of Pa(V) and Pa(IV). Most Pa(V/IV) redox couples have very similar potentials, ranging from 0 to -0.4 V up to a pH of 1.4. At pH = 1.4, the potentials shift to values that are more negative than -0.7 V, reflecting the growing unfavorable nature of the redox process at higher pH levels. The calculated values for An(III/II) potentials were consistent with prior estimates and the available experimental data. The predicted redox potentials for An(II/I) were highly negative, as expected. For An(I/0) potentials, Th and Pa exhibited positive values, contrasting with the negative values calculated for Ac. Furthermore, the An +m /An(0) potentials agreed better with the experimental data when using the COSMO solvation model as compared to the SMD model.

Chemical calculations↗
DOE OSTI2024

Limits to forests-based mitigation in integrated assessment modelling: global potentials and impacts under constraining factors

Forests-based measures such as afforestation/reforestation (A/R) and reducing deforestation (RDF) are considered promising options to mitigate climate change, yet their mitigation potentials are limited by economic and biophysical factors that are largely uncertain. The range of mitigation potential estimates from integrated assessment models raises concerns about the capacity of land systems to provide realistic, cost-effective and permanent land-based mitigation. We use the Global Change Analysis Model to quantify the economic mitigation potential of forests-based measures by simulating a climate policy including a tax on greenhouse gas emissions from agriculture, forestry, and other land uses. In addition, we assess how constraining unused arable land (UAL) availability, forestland expansion rates, and global bioenergy demand may influence the forests-based mitigation potential by simulating scenarios with alternative combinations of constraints. Results show that the average forests-based mitigation potential in 2020–2050 increases from 738 MtCO 2 .yr -1 through a forestland increase of 86 Mha in the fully constrained scenario to 1394 MtCO 2 .yr -1 through a forestland increase of 146 Mha when all constraints are relaxed. Regional potentials in terms of A/R and RDF differ strongly between scenarios: unconstrained forest expansion rates mostly increase A/R potentials in northern regions (e.g., +120 MtCO 2 .yr -1 in North America); while unconstrained UAL conversion and low bioenergy demand mostly increase RDF potentials in tropical regions (e.g., +76 and +68 MtCO 2 .yr -1 in Southeast Asia, respectively). This study shows that forests-based mitigation is limited by many factors that constrain the rates of land use change across regions. These factors, often overlooked in modelling exercises, should be carefully addressed for understanding the role of forests in global climate mitigation and defining pledges towards the Paris Agreement.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Deep potential molecular dynamics simulations of low-temperature plasma-surface interactions

Machine learning approaches to potential generation for molecular dynamics (MD) simulations of low-temperature plasma-surface interactions could greatly extend the range of chemical systems that can be modeled. Empirical potentials are difficult to generalize to complex combinations of multiple elements with interactions that might include covalent, ionic, and metallic bonds. This work demonstrates that a specific machine learning approach, Deep Potential Molecular Dynamics (DeepMD), can generate potentials that provide a good model of plasma etching in the Si-Cl-Ar system. Comparisons are made between MD results using DeepMD models and empirical potentials, as well as experimental measurements. Pure Si properties predicted by the DeepMD model are in reasonable agreement with experimental results. Simulations of Si bombardment by Ar + ions demonstrate the ability of the DeepMD method to predict sputtering yields as well as the depth of the amorphous-crystalline interface. Etch yields as a function of flux ratio and ion energy for simultaneous Cl 2 and Ar + impacts are in good agreement with previous simulation results and experiment. Predictions of etch yields and etch products during plasma-assisted atomic layer etching of Si-Cl 2 -Ar are shown to be in good agreement with MD predictions using empirical potentials and with experiment. Finally, good agreement was also seen with measurements for the spontaneous etching of Si by Cl atoms at 300 K. Further, the demonstration that DeepMD can reproduce results from MD simulations using empirical potentials is a necessary condition to future efforts to extend the method to a much wider range of systems for which empirical potentials may be difficult or impossible to obtain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Impacts of Climate Change on the Generation Potential of Solar and Wind Energy Systems in India

Low-carbon energy sources like wind and solar are essential for decarbonizing the electricity sector. In addition, the cost of electricity generated from these sources has plummeted over the last decade. Therefore, these energy sources are poised to take a significant share of the total installed capacity soon. However, they are susceptible to the impacts of climate change as their generation potential depends on the weather conditions. Estimating the installed capacity requirements of solar and wind energy to decarbonize the power sector without accounting for these possible changes in generation potential could lead to missing out on the set climate goals and meeting future electricity demand. This study evaluates the effect of climate change on the generation potential of wind and solar energy systems in India for two future periods, 2050 and 2070, under two climate scenarios or Shared Socioeconomic Pathway (SSP): SSP245 and SSP585. Almost all regions show a decrease, and most regions show a significant decline (>5%) in the generation potential of solar Photovoltaic (PV) as compared to 2010 levels under both climate scenarios and future periods. The changes in the generation potential of wind energy are more significant (>10%), and the majority of regions show a decline in generation potential. Southwestern and central regions show an increase in wind generation potential for 2070 as compared to 2050 levels under the SSP245 scenario and the SSP585 scenario, respectively.

climate change↗
DOE OSTI2025

A novel approach for large-scale wind energy potential assessment

Increasing wind energy generation is central to grid decarbonization, yet methods to estimate wind energy potential are not standardized, leading to inconsistencies and even skewed results. This study aims to improve the fidelity of wind energy potential estimates through an approach that integrates geospatial analysis and machine learning (i.e., Gaussian process regression). We demonstrate this approach to assess the spatial distribution of wind energy capacity potential in the Contiguous United States (CONUS). We find that the capacity-based power density ranges from 1.70 MW/km2 (25th percentile) to 3.88 MW/km2 (75th percentile) for existing wind farms in the CONUS. The value is lower in agricultural areas (2.73 ± 0.02 MW/km2, mean ± 95 % confidence interval) and higher in other land cover types (3.30 ± 0.03 MW/km2). Notably, advancements in turbine manufacturing could reduce power density in areas with lower wind speeds by adopting low specific-power turbines, but improve power density in areas with higher wind speeds (>8.35 m/s at 120m above the ground), highlighting opportunities for repowering existing wind farms. Wind energy potential is shaped by wind resource quality and is regionally characterized by land cover and physical conditions, revealing significant capacity potential in the Great Plains and Upper Texas. The results indicate that areas previously identified as hot spots using existing approaches (e.g., the west of the Rocky Mountains) may have a limited capacity potential due to low wind resource quality. Improvements in methodology and capacity potential estimates in this study could serve as a new basis for future energy systems analysis and planning.

Dai, Tao↗
DOE OSTI2024

Open Circuit Potential of a Au Catalyst during Selective Oxidation of Glycerol

It has been of great interest to understand relationships between the potential of a metal catalyst and its thermochemical catalytic activity, especially in an aqueous phase environment. In the literature, there are correlations of open circuit potential with reaction rates or surface concentrations of reaction intermediates. In this study, we measured the open circuit potential (OCP) of a Au gauze during selective oxidation of glycerol to glyceric acid and hydrogen peroxide in a basic solution, as a function of hydroxide and alcoholate concentrations. It is found that applying a potential to the Au catalyst has no influence on the reaction rate. Although a rough correlation appears to exist between OCP and reaction rate, the data are better fit to an equation which assumes that the potential of the metal (i.e. the OCP) is in equilibrium with the electrochemical potential of the solution, which is defined by the thermodynamic activities of the oxidizing and reducing species. The equation: OCP = constant + Σ ox [(RT/FZ ox )ln[Ox]] - Σ red [(RT/FZ red )ln[Red]] implicitly assumes that the Au metal functions as a probing electrode. It is further found that this equation also applies to the Au-catalyzed H 2 O 2 oxidation/decomposition reaction in a basic medium, and possibly to formic acid dehydrogenation. Here, we postulate that the apparent correlation between OCP and reaction rate is due to the fact that the reaction rate is proportional to the concentrations of the reaction products and/or reactants that define the electrochemical potential of the solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

PSInet: a new global water potential network

Abstract Given the pressing challenges posed by climate change, it is crucial to develop a deeper understanding of the impacts of escalating drought and heat stress on terrestrial ecosystems and the vital services they offer. Soil and plant water potential play a pivotal role in governing the dynamics of water within ecosystems and exert direct control over plant function and mortality risk during periods of ecological stress. However, existing observations of water potential suffer from significant limitations, including their sporadic and discontinuous nature, inconsistent representation of relevant spatio-temporal scales and numerous methodological challenges. These limitations hinder the comprehensive and synthetic research needed to enhance our conceptual understanding and predictive models of plant function and survival under limited moisture availability. In this article, we present PSInet (PSI—for the Greek letter Ψ used to denote water potential), a novel collaborative network of researchers and data, designed to bridge the current critical information gap in water potential data. The primary objectives of PSInet are as follows. (i) Establishing the first openly accessible global database for time series of plant and soil water potential measurements, while providing important linkages with other relevant observation networks. (ii) Fostering an inclusive and diverse collaborative environment for all scientists studying water potential in various stages of their careers. (iii) Standardizing methodologies, processing and interpretation of water potential data through the engagement of a global community of scientists, facilitated by the dissemination of standardized protocols, best practices and early career training opportunities. (iv) Facilitating the use of the PSInet database for synthesizing knowledge and addressing prominent gaps in our understanding of plants’ physiological responses to various environmental stressors. The PSInet initiative is integral to meeting the fundamental research challenge of discerning which plant species will thrive and which will be vulnerable in a world undergoing rapid warming and increasing aridification.

Forestry↗
DOE OSTI2026

Nonmonotonic-potential description of polarization effects, fusion, and nuclear rainbows in elastic scattering of 6 Li + 12 C at 4.5–600 MeV

The experimental differential cross-section (CS) and analyzing power (AP) data of the 6 Li + 12 C elastic scattering over a wide laboratory energy scale (4.5MeV≤𝐸 lab ≤600MeV) are analyzed within the framework of the optical model (OPM) using nonmonotonic (NM) nucleus–nucleus potentials. The real part of the NM potentials is derived from the Pauli-embodied energy density-functional (EDF) formalism with the sudden approximation. The real part of the noncentral spin-orbit and tensor terms, as well as the imaginary parts, are treated phenomenologically. The effect of the radius of sensitivity on the CS and AP data is found to be more important at lower energies. The diffractive and refractive scattering with Airy structures in the whole angular region of the elastic scattering across the studied energy range is successfully described within the OPM using the NM 6 Li + 12 C potential. The near- and far-side (N and F) decomposition of the total elastic-scattering amplitudes has also been studied using our NM potentials. The evolution of the Airy minima in the angular distributions, coupled with the fitting of the AP data, provides an accurate description of Airy minima of different orders. The OPM calculations with the NM potentials describe exceptionally well the CS, vector analyzing power (VAP), and tensor analyzing power data at 𝐸 lab =9.0,19.24,20,30, and 50MeV. In agreement with our past successful descriptions of CS and the opposite signs of the VAP data for the 6 Li and 7 Li elastic scattering using NM potentials in OPM, the present results appear to provide a better fit, so far, than those obtained from the coupled-channels method. The fusion cross sections of 6 Li + 12 C have been predicted in the energy range (4.5MeV≤𝐸 lab ≤20MeV), fitting the experimental data well in the range 𝐸 lab =2.97–11.77MeV. The EDF potential without any energy dependence and renormalization is also found to describe satisfactorily the experimental CS and AP data at energies up to several hundreds of MeV.

6 ≤ A ≤ 19↗
DOE OSTI2025

Microscopic optical potentials from a Green's function approach

Optical potentials are a standard tool in the study of nuclear reactions, as they describe the interaction between a target nucleus and a projectile. The use of phenomenological optical potentials built using experimental data on stable isotopes is widespread. Although successful in their dedicated domain, it is unclear whether these phenomenological potentials can provide reliable predictions for unstable isotopes. To address this problem, optical potentials based on microscopic nuclear structure input calculations prove to be crucial and are an important current line of research. In this work we present an explicit implementation of the Feshbach formalism for the systematic derivation of optical potentials using input from nuclear structure models. Numerical tools for the derivation of Green's functions associated with nonlocal potentials are presented. In conclusion, the new optical potential, based on the valence shell model, is applied to the calculations of 𝑛 + 24 Mg elastic scattering and yields a close agreement with the experimental data.

Direct reactions↗
DOE OSTI2026

Mathematical Modeling of the Potential and Time Dependence of Ir Dissolution from Hydrous Ir Oxide Oxygen Evolution Catalysts

One of the main degradation mechanisms of hydrous iridium oxide acidic oxygen evolution reaction (OER) catalysts is dissolution and loss into the acidic membrane. While degradation models have been proposed, there is a gap in understanding the potential and time dependence of the iridium dissolution reaction and its mechanistic underpinnings. In this work, Ir dissolution rates measured as a function of time and potential via time-resolved inductively-coupled plasma mass spectrometry (ICP-MS) in aqueous acidic electrolyte are used to establish a mathematical model for Ir dissolution. The mathematical model is generated using proposed formation and dissolution reactions for Ir species. Through comparison with the ICP-MS data and existing information on the potential-dependent Ir phase, we find that the potential and time-dependence of dissolution can be modeled as dissolution of an oxide phase, here represented as IrO 2 , with potential dependent kinetics and formation of a passivating species, a process with a rate-limiting step that is not potential dependent. This understanding of the potential dependence of dissolution and passivation kinetics using aqueous electrolyte half-cell measurements can be used to predict the degradation of Ir oxide in operating energy conversion devices relying on the OER, such as proton-exchange membrane water electrolyzers.

Kariuki, Nancy N. [Argonne National Laboratory (AN↗
DOE OSTI2025

Development of an interatomic potential for the Ta–Li system

A new interatomic potential for the Ta–Li system is introduced to facilitate the study of phase stability, mechanical properties and non-equilibrium dynamics after Li implantation in Ta. Here, this potential is based on a generalization of the embedded atom method (GEAM) and includes contributions from embedding energy, explicit two- and three-body interactions, and nonlocal many-body interaction terms. The parameters of the potential are optimized using energies and atomic forces for a wide range of configurations obtained from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, including elastic constants, equations of state, phonon dispersion curves, point defect properties, and melting temperatures for different compositions. Although our potential is trained on a small dataset, its accuracy is comparable to that of available machine learning potentials for Li and Ta. Our simulations show that at temperatures below 500 K, Li atoms in Ta–Li alloys form clusters separated by Ta-rich domains, and we find no evidence of ordered phase formation. For Li concentrations below a few percent, Li atoms preferentially segregate to surfaces and grain boundaries. However, in alloys containing more than ~10% Li, the accumulation of Li in symmetric-tilt grain boundaries can lead to one of the following effects: formation of amorphous-like regions, changes in grain boundary structural units, or lateral movement of the grain boundary.

GEAM potential↗
DOE OSTI2025

Essential barrier height and a probabilistic approach in characterizing potential landscape

In this work we propose a probabilistic approach to investigate the shape of landscapes of multi-dimensional potential functions. Under a suitable coupling scheme, two copies of the overdamped Langevin dynamics associated with the potential function are coupled, and the coupling times are collected. Assuming a set of intuitive yet technically challenging conditions on the coupling scheme, it is shown that the tail distributions of the coupling times exhibit qualitatively different dependencies on the noise magnitude for single-well versus multi-well potential functions. More specifically, for convex single-well potentials, the negative tail exponent of the coupling time distribution is uniformly bounded away from zero by the convexity parameter and is independent of the noise magnitude. In contrast, for multi-well potentials, the negative tail exponent decreases exponentially as the noise vanishes, with the decay rate governed by the essential barrier height, a quantity introduced in this paper to characterize the non-convex nature of the potential function. Numerical investigations are conducted for a variety of examples, including the Rosenbrock function, interacting particle systems, and loss functions arising in artificial neural networks. These examples not only illustrate the theoretical results in various contexts but also provide crucial numerical validation of the conjectured assumptions, which are essential to the theoretical analysis yet lie beyond the reach of standard technical tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Zeta potential measurements of SiO 2 and TiO 2 particles in anionic and cationic surfactant solutions

Zeta potential measurements can provide valuable insights into colloidal stability and may reflect changes in the electrochemical double layer that influence electrocatalysis. In this study, we used zeta potential measurements to monitor and investigate the adsorption behavior of anionic sodium dodecyl sulfate (SDS), cationic dodecyl trimethyl ammonium bromide (DTAB), and cationic cetyl trimethyl ammonium bromide (CTAB) surfactants on SiO 2 and TiO 2 particles in DI water. The zeta potentials of SiO 2 and TiO 2 particles were measured as a function of particle concentration in 1.0 mM, 5.0 mM, and 10.0 mM surfactant solutions. Results indicate that there is no significant adsorption of DS - ions on SiO 2 particles across all SDS concentrations investigated in this study. The zeta potential of TiO 2 particles shifts from negative to positive as particle concentration increases at 1.0 mM SDS, indicating a decrease in DS - ions adsorption per TiO 2 particle. Adsorption plateaus at 5.0 mM SDS for all TiO 2 concentrations studied. In contrast, DTA + and CTA + ions showed clear adsorption on SiO 2 particles, but DTA + exhibited no apparent adsorption on TiO 2 particles. Interestingly, CTA + adsorption on TiO 2 was only evident at higher surfactant concentrations. This study presents a systematic investigation of zeta potential behavior as a function of particle and surfactant concentration, highlighting adsorption saturation and electrostatic reversal. Unlike prior work that was limited to single particle concentration measurements, our approach reveals how surfactant adsorption per particle decreases with increasing surface area. Despite the structural similarity between DTAB and CTAB, this study captured the different adsorption behaviors of both surfactants on SiO 2 and TiO 2 , emphasizing the role of the overall structure of the surfactant on surfactant adsorption behavior. These insights refine the interpretation of zeta potential data and advance understanding of surfactant adsorption on oxide particles. The insight provided in this study about surfactant adsorption on SiO 2 and TiO 2 particles could have important implications for the design of more effective colloidal and catalytic systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Electrolyte Organization Leads to Potential-Dependence in Thermochemical Catalysis of Nonpolar Reactions

Electrochemical polarization is now known to play a key role in thermochemical catalysis at solid–liquid interfaces. However, existing frameworks cannot account for why even nonpolar, nonfaradaic reactions are sensitive to interfacial polarization. In order to uncover the molecular basis of this phenomenon, we herein study the potential-dependent reaction kinetics of ethylene and trans-2-butene hydrogenation at Pt–liquid interfaces. Measurements were performed in aqueous and ortho-difluorobenzene (o-DFB) solutions, spontaneously polarizing the Pt–liquid interfaces by, respectively, varying the pH or dissolving distinct metallocene redox buffers into solution. Here, we find that at comparable mechanistic regimes, the rates of both ethylene and trans-2-butene hydrogenation are maximized near the same electrochemical potential, E. Moreover, the potential-dependence, defined as $\frac{∂ln 𝑟}{∂𝐸}$, of trans-2-butene hydrogenation is approximately 2.2× greater than that of ethylene hydrogenation across the full potential range studied. These observations are all consistent with a model in which polarization of the Pt surface away from the local potential of zero free charge (E PZFC ) induces electrostatic organization of the polar solvent and charged ions near the interface, which impedes olefin adsorption and surface reaction because these surface reactions induce electrolyte displacement. Accordingly, interfacial polarization alters the free energy landscape and thus the rate of nonpolar heterogeneous catalysis by controlling the degree of electrostatic organization of polar and charged spectators at the interface, which do not in general need to be specifically chemisorbed onto the surface but could simply be close enough to the surface to be perturbed by the olefin adsorption. These results point toward electrochemical design handles, namely, the electrolyte, catalyst potential, and local E PZFC of the catalyst, with which to tune interfacial catalysis of thermochemical organic transformations.

adsorption↗