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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

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

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

21CPP↗
DOE OSTI2023

Polyester-based epoxy vitrimer integrating spent coffee ground as a natural filler

Coffee is a widely consumed beverage, but approximately 80% mass of coffee cherry is discarded as waste. Here, in this study, spent coffee grounds (SCG) were recycled and used as a natural filler in a polyester-based epoxy matrix made from reactions of diglycidyl ethers of Bisphenol A and polyethylene glycol with methyl nadic anhydride. The properties of SCG/epoxy composites with various SCG contents up to 40% w/w were evaluated using various techniques such as FT-IR spectroscopy, tensile testing, optical microscopy, differential scanning calorimetry, and rheology. The SCG filled polyester-based epoxy matrix demonstrated excellent dimensional stability and retained a permanently crosslinked network, but re-shaping was possible at ~150 °C through transesterification, which occurred due to a dynamic chain exchange reaction between the ester group of the epoxy matrix and the hydroxyl group of the SCG fillers. The transesterification also improved the interfacial adhesion between the matrix and SCG fillers, resulting in tensile strength of over 20 MPa and a modulus of around 2.5 GPa, even with high SCG contents up to 40% w/w. While neat, cured epoxy shows thermoset behavior, filling the matrix with SCG enables reforming and origami-inspired spontaneous change in shape.

42 ENGINEERING↗
DOE OSTI2023

An Ensemble of Neural Networks for Moist Physics Processes, Its Generalizability and Stable Integration

Abstract With the recent advances in data science, machine learning has been increasingly applied to convection and cloud parameterizations in global climate models (GCMs). This study extends the work of Han et al. (2020, https://doi.org/10.1029/2020MS002076 ) and uses an ensemble of 32‐layer deep convolutional residual neural networks, referred to as ResCu‐en, to emulate convection and cloud processes simulated by a superparameterized GCM, SPCAM. ResCu‐en predicts GCM grid‐scale temperature and moisture tendencies, and cloud liquid and ice water contents from moist physics processes. The surface rainfall is derived from the column‐integrated moisture tendency. The prediction uncertainty inherent in deep learning algorithms in emulating the moist physics is reduced by ensemble averaging. Results in 1‐year independent offline validation show that ResCu‐en has high prediction accuracy for all output variables, both in the current climate and in a warmer climate with +4K sea surface temperature. The analysis of different neural net configurations shows that the success to generalize in a warmer climate is attributed to convective memory and the 1‐dimensional convolution layers incorporated into ResCu‐en. We further implement a member of ResCu‐en into CAM5 with real world geography and run the neural‐network‐enabled CAM5 (NCAM) for 5 years without encountering any numerical integration instability. The simulation generally captures the global distribution of the mean precipitation, with a better simulation of precipitation intensity and diurnal cycle. However, there are large biases in temperature and moisture in high latitudes. These results highlight the importance of convective memory and demonstrate the potential for machine learning to enhance climate modeling.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Gas transport characteristics of supramolecular networks of metal-coordinated highly branched Poly(ethylene oxide)

Model systems are developed and investigated to better understand the effect of polyether-metal ion interactions on gas separation characteristics. These systems help answer current questions raised by the substantial body of research on metal-organic frameworks (MOFs) dispersed in polyethers to improve gas separation performance, where favorable interactions between the metal centers and polyethers are preferred to improve interfacial compatibility. Specifically, we investigate CO 2 /gas transport properties of supramolecular networks comprising cross-linked poly(ethylene oxide) (XLPEO) and dissociable salts, including LiClO 4 , Ni(BF 4 ) 2 , and Cu(BF 4 ) 2 . Increasing the salt content increases the glass transition temperature (T g ) and generally decreases gas diffusivity and permeability, which can be successfully described using a T g -integrated free volume model with an expression similar to the Vogel-Tammann-Fulcher (VTF) equation. Surprisingly, low loadings of LiClO 4 and Cu(BF 4 ) 2 (2 mass% or less) can increase gas permeability by 30%–70% without affecting the CO 2 /gas selectivity. This increase correlates with polyether-metal ion dynamics as measured by dielectric spectroscopy. Understanding how interaction-mediated dynamics affect gas transport will be instrumental to designing MOF-based mixed matrix materials for gas separations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hydraulic architecture explains species moisture dependency but not mortality rates across a tropical rainfall gradient

Aim Intensified droughts are affecting tropical forests across the globe. However, the underlying mechanisms of tree drought response and mortality are poorly understood. Hydraulic traits and especially hydraulic safety margins (HSMs), i.e. the extent to which plants buffer themselves from thresholds of water stress, provide insights into species-specific drought vulnerability. Methods We investigated hydraulic traits during an intense drought triggered by the 2015-2016 El Niño on 27 canopy trees across three tropical forest sites with differing precipitation. We capitalized on the drought event as a time when plant water status might approach or exceed thresholds of water stress. We investigated the degree to which these traits varied across the rainfall gradient, as well as relationships amongst hydraulic traits and species-specific optimal moisture and mortality rates. Results There were no differences among sites for any measured trait. There was strong coordination among traits, with a network analysis revealing two major groups of coordinated traits. In one group there were water potentials, turgor loss point, sapwood capacitance and density, HSMs, and mortality rate. In the second group there was leaf mass per area, leaf dry matter content, hydraulic architecture (leaf area to sapwood area ratio), and species-specific optimal moisture. Conclusion These results demonstrated that while species with greater safety from turgor loss had lower mortality rates, hydraulic architecture was the only trait that explained species’ moisture dependency. Species with a greater leaf area to sapwood area ratio were associated with drier sites and reduced their transpirational demand during the dry season via deciduousness.

Hydraulic Saftey Margins, drought, tropical forest↗
DOE OSTI2025

High Pressure Synthesis of Rubidium Superhydrides

Through laser-heated diamond anvil cell experiments, we synthesize a series of rubidium superhydrides and explore their properties with synchrotron x-ray powder diffraction and Raman spectroscopy measurements, combined with density functional theory calculations. Upon heating rubidium monohydride embedded in H 2 at a pressure of 18 GPa, we form RbH 9 − I , which is stable upon decompression down to 8.7 GPa, the lowest stability pressure of any known superhydride. At 22 GPa, another polymorph, RbH 9 − II is synthesised at high temperature. Unique to the Rb-H system among binary metal hydrides is that further compression does not promote the formation of polyhydrides with higher hydrogen content. Instead, heating above 87 GPa yields RbH 5 , which exhibits two polymorphs ( RbH 5 − I and RbH 5 − II ). All of the crystal structures comprise a complex network of quasimolecular H 2 units and H − anions, with RbH 5 providing the first experimental evidence of linear H 3 − anions. Published by the American Physical Society 2025

Kuzovnikov, Mikhail A.↗
DOE OSTI2024

Pinus ponderosa physiology data from the 2023 girdling manipulation field experiment at Game Ridge, Missoula County, Montana, USA

This dataset contains physiology data on Pinus ponderosa saplings, including: leaf water potential (MPa, megapascals), leaf osmotic potential (MPa, megapascals), leaf pressure potential (MPa, megapascals), leaf relative water content (% saturated mass), as well as soluble sugars (% dry mass),starch (% dry mass), and total nonstructural carbohydrates (% dry mass) found in branch phloem and xylem. Data files and data dictionary(ies) are uploaded as .csv files and .xlsx files. The Users Guide is a .pdf file. Location data can be found in the Google Earth file GameRidge_SitePlotCoordinates.kmz.kml included here. These datasets were collected for Plant Carbohydrate Depletion, Mycorrhizal Networks, and Vulnerability to Drought: An Experimental Test in the Field. This experiment examined the interdependency between plant hydraulics and carbohydrate availability and sought to develop ways to incorporate interactions with below ground symbiotic organisms to better model and quantify forest response to drought.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Microgravity effects on nonequilibrium melt processing of neodymium titanate: thermophysical properties, atomic structure, glass formation and crystallization

The relationships between materials processing and structure can vary between terrestrial and reduced gravity environments. As one case study, we compare the nonequilibrium melt processing of a rare-earth titanate, nominally 83TiO 2 -17Nd 2 O 3 , and the structure of its glassy and crystalline products. Density and thermal expansion for the liquid, supercooled liquid, and glass are measured over 300–1850 °C using the Electrostatic Levitation Furnace (ELF) in microgravity, and two replicate density measurements were reproducible to within 0.4%. Cooling rates in ELF are 40–110 °C s -1 lower than those in a terrestrial aerodynamic levitator due to the absence of forced convection. X-ray/neutron total scattering and Raman spectroscopy indicate that glasses processed on Earth and in microgravity exhibit similar atomic structures, with only subtle differences that are consistent with compositional variations of ~2 mol. % Nd 2 O 3 . The glass atomic network contains a mixture of corner- and edge-sharing Ti-O polyhedra, and the fraction of edge-sharing arrangements decreases with increasing Nd 2 O 3 content. X-ray tomography and electron microscopy of crystalline products reveal substantial differences in microstructure, grain size, and crystalline phases, which arise from differences in the melt processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

WHONDRS laboratory time series moisture manipulative experiment from soil core layers across eastern contiguous US: time series aerobic respiration, geochemistry, and aggregates

This dataset supports a broader study examining the effects of wetting and drying on soil layers across the eastern contiguous United States (CONUS). The dataset provides data generated from a laboratory moisture manipulation experiment. The contents include time series aerobic respiration and moisture; dissolved oxygen; sediment geochemistry data; and field metadata. Samples were collected as part of a collaboration between WHONDRS (Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems; https://whondrs.pnnl.gov) and MONet (Molecular Observation Network; https://www.emsl.pnnl.gov/monet). The field samples (soil cores) were labeled as MEL_##_COR and subsequent subsamples begin with MEL_##. Additional subsamples were taken for the laboratory experiment and were labeled as EL_##. The labels from the MEL field samples and the EL subsamples can be mapped directly based on the digits following the prefix and underscore (i.e., EL_01 is a subsample from MEL_01). See the critical details section below for more details on sample naming and experimental design.For details on how to navigate this data package, see this infographic from the River Corridor SFA https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.In addition to this readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions.This dataset is comprised of (1) a folder containing environmental context photos; (2) file-level metadata; (3) data dictionary; (4) field metadata; (5) readme; (6) international generic sample number (IGSN) mapping file; and (7) a subfolder with soil sample data from field samples and the incubation experiment. The sample data subfolder contains (1) effect size; (2) gravimetric moisture from field samples and incubation experiment; (3) respiration rates, raw dissolved oxygen values, and plots; (4) specific conductance, pH, and temperature from the incubation; (5) soil aggregates; (6) a summary containing median values of each data type for each treatment (wet and dry) in the incubation; (7) a summary containing averages for each data type of each soil layer; and (8) methods codes. All files are .csv, .pdf, .jpeg, or .jpg.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Systems Biology to Improve Camelina Seed and Oil Quality Traits (Final Report)

Camelina has great potential to become a sustainable high energy-yielding source of biofuel in the US. This project aims to address two critical needs for realizing this potential: to increase seed size and oil content for improved seedling establishment and oil yield, and to optimize oil quality for satisfactory fuel properties. Specifically, quantitative trait loci (QTL) and molecular markers associated with these important traits will be identified using high-density genome maps and repeated field trials in Montana and Washington states. Modern genomics and biotechnological approaches will be employed to uncover novel molecular mechanisms (including genes and gene networks regulated by microRNAs and transcription factors) regulating fatty acid modification, oil accumulation and seed size in Camelina.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Comparison of machine learning techniques to optimize the analysis of plutonium surrogate material via a portable LIBS device

The utilization of machine learning techniques has become commonplace in the analysis of optical emission spectra. These methods are often limited to variants of principal components analysis (PCA), partial-least squares (PLS), and artificial neural networks (ANNs). A plethora of other techniques exist and are well established in the world of data science, yet are seldom investigated for their use in spectroscopic problems. In this study, machine learning techniques were used to analyze optical emission spectra of laser-induced plasma from ceria pellets doped with silicon in order to predict silicon content. Additionally, a boosted regression ensemble model was created, and its predictive accuracy was compared to that of traditional PCA, PLS, and ANN regression models. Boosted regression tree ensembles yielded fits with R-squared (R2) values as high as 0.964 and mean-squared errors of prediction (MSEPs) as low as 0.074, providing the most accurate predictive model. Neural networks performed with slightly lower R2 values and higher MSEPs compared to the ensemble methods, thus indicating susceptibility to overfitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Frictional properties of Opalinus Clay: influence of humidity, normal stress and grain size on frictional stability

SUMMARY The Opalinus Clay (OPA) is a clay-rich formation considered as a potential host rock for radioactive waste repositories and as a caprock for carbon storage in Switzerland. Its very low permeability (10−19 to 10−21 m2) makes it a potential sealing horizon, however the presence of faults that may be activated during the lifetime of a repository project can compromise the long-term hydrological confinement, and lead to mechanical instability. Here, we have performed laboratory experiments to test the effect of relative humidity (RH), grain size (g.s.) and normal stress on rate-and-state frictional properties and stability of fault laboratory analogues corresponding to powders of OPA shaly facies. The sifted host rock powders at different grain size fractions (<63 μm and 63 < g.s. < 125 μm), at room (∼25 per cent) and 100 per cent humidity, were slid in double-direct shear configuration, under different normal stresses (5–70 MPa). We observe that peak friction, μpeak and steady-state friction, μss, depend on water vapour content and applied normal stress. Increasing relative humidity from ∼25 per cent RH (room humidity) to 100 per cent RH causes a decrease of frictional coefficient from 0.41 to 0.35. The analysis of velocity-steps in the light of rate-and-state friction framework shows that the stability parameter (a–b) is always positive (velocity-strengthening), and it increases with increasing sliding velocity and humidity. The dependence of (a–b) on slip rate is lost as normal stress increases, for each humidity condition. By monitoring the variations of the layer thickness during the velocity steps, we observe that dilation (Δh) is directly proportional to the sliding velocity, decreases with normal stress and is unaffected by humidity. Microstructural analysis shows that most of the deformation is accommodated within B-shear zones, and the increase of normal stress (σn) promotes the transition from strain localization and grain size reduction to distributed deformation on a well-developed phyllosilicate network. These results suggest that: (1) the progressive loss of velocity dependence of frictional stability parameter (a–b) at σn > 35 MPa is dictated by a transition from localized to distributed deformation and (2) water vapour content does not affect the deformation mechanisms and dilation, whereas it decreases steady-state friction (μss), and enhances fault stability.

58 GEOSCIENCES↗
DOE OSTI2021

Analysis of defects in In 2 O 3 :H synthesized in presence of water vapor and hydrogen gas mixture

Using hybrid functional-based density functional theory calculations, we analyze the structure and kinetics of defects formed in two competing synthesis routes to prepare hydrogen-doped In 2 O 3 films, using a hydrogen and oxygen gas mixture vs synthesis in the presence of water vapor. For both of these synthesis routes, we find that H + is the dominant defect species: when the Fermi level is close to the conduction band, H + has a lower formation energy than other intrinsic or extrinsic defects. Our results also suggest that water molecules spontaneously split into H + (which occupies octahedral voids) and OH – interstitials (which occupies vacant oxygen lattice sites or oxygen vacancies). From the analysis of the binding energies between these different defects, we conclude that these defects do not cluster and are most likely to stay spatially distributed throughout the films. In addition, the sum of formation energies of an oxygen (i.e., O$^{2–}_i$) and a H + interstitial is close to the formation energy of a OH – interstitial, meaning that water molecules are completely split into 2H + and O$^{2–}_i$ at the synthesis conditions. Further, in the presence of H 2 + O 2 gas mixture, oxygen interstitials occupy oxygen vacancies while hydrogen interstitials occupy vacant oxygen lattice sites and form bonds with lattice oxygens. Our analysis of the defect equilibria suggests that the hydrogen content in films synthesized in the presence of water vapor is higher than films synthesized in the presence of a hydrogen gas mixture. At high dopant concentrations, a hydrogen bond network is formed in the system and this leads to large distortions in the lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Surface water and groundwater FTICR-MS, NPOC, and TN from nine wetlands and three upland wells at the Tanglewood Biological Station, Alabama

This dataset supports a broader study examining wetland hydrobiogeochemical responses to flood disturbance and the subsequent impacts on watershed nutrient export. The study was designed following ICON (integrated, coordinated, open, and networked) principles. Samples were collected from nine wetlands and three upland wells at the Tanglewood Biological Station, Alabama in August 2024 and February 2025, during the dry and wet season, respectively. The contents include geochemistry (dissolved organic carbon measured as non-purgeable organic carbon; total dissolved nitrogen) and organic matter characterization (FTICR-MS). Related water level data from the same locations can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/2530253. Additional geochemistry will be published in a separate data package. For details on how to navigate this data package, see this infographic from the River Corridor SFA https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. In addition to a readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions.This dataset is comprised of (1) a folder containing environmental context photos; (2) file-level metadata; (3) data dictionary; (4) field metadata; (5) readme; (6) international generic sample number (IGSN) mapping file; (7) the field protocol; and (8) a subfolder with sample data. The sample data subfolder contains (1) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) total nitrogen data and averages; (3) methods codes; and (4) a subfolder of 12 Tesla (12T) Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) data. All files are .csv, .pdf, .jpeg, or .jpg.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Rapid quantitative analysis of trace elements in plutonium alloys using a handheld laser-induced breakdown spectroscopy (LIBS) device coupled with chemometrics and machine learning

Here, we present the first reported quantification of trace elements in plutonium via a portable laser-induced breakdown spectroscopy (LIBS) device and demonstrate the use of chemometric analysis to enhance the handheld device's sensitivity and precision. Quantification of trace elements such as iron and nickel in plutonium metal via LIBS is a challenging problem due to the complex nature of the plutonium optical emission spectra. While rapid analysis of plutonium alloys has been demonstrated using portable LIBS devices, such as the SciAps Z300, their detection limits for trace elements are severely constrained by their achievable pulse power and length, light collection optics, and detectors. In this paper, analytical methods are evaluated as a means to circumvent the detection constraints. Three chemometric methods often used in analytical spectroscopy are evaluated; principal component regression, partial least-squares regression, and artificial neural networks. These models are evaluated based on goodness-of-fit metrics, root mean-squared error, and their achievable limits of detection (LoDs). Partial least squares proved superior for determining content of iron and nickel in plutonium metal, yielding LoDs of 15 and 20 ppm, respectively. These results of identifying the undesirable trace elements in plutonium components are critical for applications such as fabricating radioisotope thermoelectric generators or nuclear fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Molecular Dynamics Simulation of Hygroscopic Aging Effects in Epoxy Polymer

The automobile industry is incorporating more lightweight content in car designs to boost fuel-economy. New structural adhesives are needed to mitigate the corrosion and thermal expansion issues associated with joining dissimilar lightweight materials, but adhesive developers lack a fundamental understanding of the chemistry that occurs in the adhesive as the joint ages. In this study, we developed structural adhesive molecular models and applied classical molecular dynamics simulations and density functional theory calculations to gain molecular insights into the influence of water molecules on the properties of epoxy-based adhesives (DGEBA + Jeffamine (JD230)). The simulations were complemented by experimental synthesis and characterization. Our work underscores the impact of water molecules on the local structure of the epoxy network as well as resulting mechanical properties. Water molecules were mainly coordinated with hydroxyls, primary amines and secondary amines, but also weakly coordinated with ether linkages, which were found most probable to be labile. Simulated stress–strain data indicates that increasing the water content deteriorates the mechanical properties. The Young’s modulus decreased by ~ 30% when the water content increased to 3 wt%. We conclude, this integration of molecular-level chemical insights with mechanical property simulations of the hydrated epoxy system and experimental validation holds the promise to advance lightweight joint technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nitrogen Status Rewires Transcriptional Regulation of Dhurrin, a Dual‐Purpose Defense Metabolite in Sorghum bicolor

Dhurrin, a cyanogenic glucoside, plays an important role in Sorghum bicolor physiology and defense. The concentration of dhurrin in sorghum is influenced by both nitrogen status and stage of plant organ development. While nitrogen resupply activates the expression of genes for dhurrin biosynthesis, the molecular mechanisms underlying this regulation remain unclear. In this study, we investigated the transcriptional response of sorghum to nitrogen resupply following growth under nitrogen-limiting conditions. Using a time-course design, we measured hydrogen cyanide potential (HCNp), growth, and nitrate content at 0-, 2-, 6-, 12-, 24-, 36-, 48-, and 60-h after resupply and collected tissue for RNAseq analysis in parallel for analysis of gene expression and construction of gene regulatory networks (GRNs). HCNp (mg g −1 DW) increased significantly in leaf and stem tissues following nitrogen resupply, with increases in the leaf partially driven by continued declines in controls under ongoing nitrogen stress. Expression of the dhurrin pathway genes was upregulated in leaves from 24 h after nitrogen resupply, with diel expression patterns observable over the remaining time points. No upregulation was observed in roots or stems, suggesting that developmental context overrides environmental cues. GRN analysis identified candidate transcription factors regulating dhurrin biosynthesis genes, including members of the MYB, bZIP, and GARP-type transcription factor families. Some of these candidate transcription factors may be involved in relieving senescence-associated suppression of dhurrin biosynthesis and link nitrogen signaling to pathway activation. These findings provide new insight into the nitrogen-responsive regulation of dhurrin in sorghum, highlighting candidate regulators for future functional characterization.

S. bicolor↗
DOE OSTI2022

Mechanistic Study of 1,2-Dichloroethane Hydrodechlorination on Cu-Rich Pt–Cu Alloys: Combining Reaction Kinetics Experiments with DFT Calculations and Microkinetic Modeling

Cu-rich Pt–Cu bimetallic catalysts are among the most promising candidates for actively catalyzing the hydrodechlorination of 1,2-dichloroethane (1,2-DCA) toward ethylene production. Combining reaction kinetics experiments with density functional theory (DFT) calculations and mean-field microkinetic modeling, we present a systematic mechanistic study for 1,2-DCA hydrodechlorination on Cu-rich Pt–Cu alloy catalysts. Our DFT (PBE+(TS+SCS)) results suggest that increasing Cu content in the Pt–Cu alloy destabilizes C 2 -species adsorption while stabilizing the binding of atomic chlorine. The reaction energetics of all the elementary steps in the 1,2-DCA reaction network were calculated on a Pt 1 Cu 3 (111) model surface. The DFT results were then used to construct a microkinetic model, and the model-predicted reaction rates were compared with our reaction kinetics experimental results on a Cu-rich SiO 2 -supported Pt–Cu alloy catalyst through a parameter estimation procedure. Both the reaction kinetics experiments and the microkinetic model after parameter adjustments yielded 100% selectivity to ethylene. The microkinetic model pointed to a reaction pathway involving two sequential chlorine-removal steps on the Pt–Cu alloy catalyst, a mechanism distinct from the one previously identified on pure Pt/SiO 2 catalysts, which involved an initial hydrogen-removal step. Adjustments to the DFT-derived parameters indicate the possible formation of chlorine-induced Cu-enriched surface sites during 1,2-DCA hydrodechlorination conditions, sites that are more active than those encountered in the bulk Pt 1 Cu 3 (111) alloy surface. Furthermore, our study offers valuable initial insights on the 1,2-DCA hydrodechlorination reaction mechanism and the nature of the active sites on PtCu bimetallic catalysts.

1,2-Dichloroethane↗