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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Long-Term Creep Behavior of a CoCrFeNi Medium-Entropy Alloy

We report that current research shows that high-entropy alloys (HEAs) can offer superior oxidation resistance compared to more traditional austenitic stainless steels with equivalent tensile mechanical performance. While many reports have been published on creep of CoCrFeNiMn, few focus on the CoCrFeNi family of low to medium entropy alloys. In this manuscript, uniaxial tensile creep test results for more than 46,000 accumulated hours are presented on the equiatomic CoCrFeNi alloy. The alloy was manufactured at NETL using a vacuum induction melt solidification approach with a computationally designed homogenization cycle. After completing the homogenization cycle, the ingot was first hot forged and then hot rolled into 10 mm thick plate, a product form that is relevant to many industries. Creep tests were performed in the temperature range of 600-650 °C using applied stresses from 120 to 189 MPa. This study builds upon previous results on the CoCrFeNiMn family of high-entropy alloys and offers a modicum of clarification about performance compared to small button melts by using ASTM standard test procedures and mechanical test specimens. The apparent creep activation energy and creep stress exponent were similar to those for CoCrFe medium-entropy and CoCrFeNiMn high-entropy alloys. The post-test creep microstructure showed some Cr segregation, which has also been noted for other CoCrFe alloys. The CoCrFeNi alloy also presents a double minimum or two minimum creep rate phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Role of the X Coligands in Cyclometalated [Ni(Phbpy)X] Complexes (HPhbpy = 6-Phenyl-2,2'-bipyridine)

The coligand X was varied in the organonickel complexes [Ni(Phbpy)X] (X = F, Cl, Br, I, C 6 F 5 ) carrying the anionic tridentate C^N^N ligand 6-(phen-2-ide)-2,2'-bipyridine (Phbpy – ) to study its effect on electronic structures of these complexes and their activity in Negishi-like C–C cross-coupling catalysis. The complexes were synthesized from the precursor [Ni(COD) 2 ] (COD = 1,5-cyclooctadiene) by chelate-assisted oxidative addition into the phenyl C–X bond of the protoligand 6-(2-halidophenyl)-2,2'-bipyridine) and were obtained as red powders. Protoligands X–Phbpy carrying the halide surrogates X = OMe, OTf (triflate) failed in this reaction. Single-crystal XRD allowed us to add the structures of [Ni(Phbpy)Cl] and [Ni(Phbpy)I] to the previously reported Br derivative. Cyclic voltammetry showed reversible reductions for X = C 6 F 5 , F, Cl, while for Br and I the reversibility is reduced through rapid splitting of X – after reduction (EC mechanism). UV–vis spectroelectrochemistry confirmed the decreasing degree of reversibility along the series C 6 F 5 > F > Cl » Br > I, which parallels the “leaving group character” of the X coligands. This method also revealed mainly bpy centered reduction and essentially Ni(II)/Ni(III) oxidations, as corroborated by DFT calculations. The rather X-invariant long-wavelength UV–vis absorptions and excited states were analyzed in detail using TD-DFT and were consistent with predominant metal to ligand charge transfer (MLCT) character. Initial catalytic tests under Negishi-like conditions showed the complexes to be active as catalysts in C–C cross-coupling reactions but did not display marked differences along the series from Ni–F to Ni–I.

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

Bayesian Optimization of Catalysis with In-Context Learning

Large language models (LLMs) can perform accurate classification with zero or few examples through in-context learning (ICL), allowing the model to observe query-relevant examples at inference time and eliminating the need for additional weight updates to generalize beyond its original training data. We extend this capability to regression with uncertainty estimation using frozen LLMs (e.g., GPT-4o, Gemini), enabling Bayesian optimization (BO) in natural language without explicit model training or feature engineering. We apply this to materials discovery by representing materials as synthesis and testing procedures for use in natural language prompts. This Bayesian, design-first approach prioritizes optimization toward target material properties before detailed characterization, in contrast to conventional experimental workflows that often emphasize characterization of suboptimal materials. On benchmarks like aqueous solubility and oxidative coupling of methane (OCM), BO-ICL matches or outperforms Gaussian processes. In live experiments on the reverse water–gas shift (RWGS) reaction, BO-ICL identifies multimetallic catalysts that approach equilibrium CO yield within 6 and 10 iterations from a pool of 3,700 and 360,000 candidates, respectively. Our method redefines materials representation and accelerates discovery, with broad applications across catalysis, materials science, and AI.

Calibration↗
DOE OSTI2022

Heteroatom-Doped Flash Graphene

Heteroatom doping can effectively tailor the local structures and electronic states of intrinsic two-dimensional materials, and endow them with modified optical, electrical, and mechanical properties. Recent studies have shown the feasibility of preparing doped graphene from graphene oxide and its derivatives via some post-treatments, including solid-state and solvothermal methods, but they require reactive and harsh reagents. However, direct synthesis of various heteroatom-doped graphene in larger quantities and high purity through bottom-up methods remains challenging. Here, we report catalyst-free and solvent-free direct synthesis of graphene doped with various heteroatoms in bulk via flash Joule heating (FJH). Seven types of heteroatom-doped flash graphene (FG) are synthesized through millisecond flashing, including single-element-doped FG (boron, nitrogen, oxygen, phosphorus, sulfur), two-element-co-doped FG (boron and nitrogen), as well as three-element-co-doped FG (boron, nitrogen, and sulfur). Here, a variety of low-cost dopants, such as elements, oxides, and organic compounds are used. The graphene quality of heteroatom-doped FG is high, and similar to intrinsic FG, the material exhibits turbostraticity, increased interlayer spacing, and superior dispersibility. Electrochemical oxygen reduction reaction of different heteroatom-doped FG is tested, and sulfur-doped FG shows the best performance. Lithium metal battery tests demonstrate that nitrogen-doped FG exhibits a smaller nucleation overpotential compared to Cu or undoped FG. The electrical energy cost for the synthesis of heteroatom-doped FG synthesis is only 1.2 to 10.7 kJ g –1 , which could render the FJH method suitable for low-cost mass production of heteroatom-doped graphene.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

A stable and highly selective metalloporphyrin based framework for the catalytic oxidation of cyclohexene

A new metalloporphyrin framework of molybdenum Mo 2 O 4 (C 48 H 28 N 4 O 8 )·(CH 3 ) 2 NH·5H 2 O·2DMF (Mo 2 TCPP) was synthesized from tetrakis(4-carboxyphenyl)porphyrin (H 4 TCPP) and sodium molybdate dihydrate by a hydrothermal method. Mo 2 TCPP is a 3D network with two sub-units, in which both TCPP ligands and each Mo 2 dimer act as four connection nodes. The crystal structure was determined by single crystal analysis and further characterized by FTIR, SEM, EDX, PXRD, XPS and TGA. Here cumene hydrogen peroxide and hydrogen peroxide were used as oxidants to study the catalytic activity of new metalloporphyrins in the oxidation of cyclohexene at different temperatures. The conversion rate of cyclohexene and the selectivity of epoxycyclohexane were both higher than 99%, which was better than the previously published research results. The stability of the catalyst before and after the reaction was further tested for 10 runs without obvious degradation. The catalyst was stable in different solutions such as acidic, water and alkaline. These results shed light on the future development of new catalytic materials based on metalloporphyrin.

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

Revealing nanomechanical deformation at the interface and degradation in all-thin-film inorganic electrochromic devices

Recently, progress in electrochromic (EC) devices has been made in optimizing electrode and device configurations and performance. However, the ion insertion/de-insertion induced charge transfer (CT) nanomechanical effect has remained unexplored, i.e., repetitive electrode size changes at the nanoscale and stress/strain generated during electrochemical cycling, which is the focus of this work due to its intimate correlation with the elastic and plastic deformation at the interface. Considering the intervalence electrons, excellent electrochemical kinetics, and dramatic color changes, tungsten oxide (WO 3 ) and nickel oxide (NiO) films are configured as the EC cathode and anode materials, respectively, within a full device. Upon extended cycles (>10 000), the void generation and delamination that occurred at the interface account for performance decay. Encouraged by the findings, nanoindentation mechanical tests and electrical kelvin probe force microscopy were employed to investigate the CT induced effects at the interface. There is a dramatic increase of up to 45% in the elastic Young's modulus in colored/charged WO 3 at ~40 mC cm -2 . Here, the correlation between CT and synergistic mechanical effect is interpreted by the Lippman equation. Interestingly, despite the charged state (colored; lithiated) with a relatively flat morphology bringing an ~3.4 times higher electrostatic surface potential, the electrical work function unexpectedly decreases, arising from the dominant effect of the dipole layer potential over the chemical potential. The interatomic cohesive energy and equilibrium distance increase bury the seeds for mechanical deformation in the long run. This work provides fundamental insights into electro-chemo mechanics and interdisciplinary concerted interfacial effects at the nano/atomic level. The dependence of surface potential, stress, work function, and cohesive energy on electrochemical kinetics has been interpreted.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Local step-flow dynamics in thin film growth with desorption

Desorption of deposited species plays a role in determining the evolution of surface morphology during crystal growth when the desorption time constant is short compared with the time to diffuse to a defect site, step edge, or kink. However, experiments to directly test the predictions of these effects are lacking. Novel techniques such as in situ coherent x-ray scattering can provide significant new information. Herein we present x-ray photon correlation spectroscopy (XPCS) measurements during diindenoperylene (DIP) vapor deposition on thermally oxidized silicon surfaces. DIP forms a nearly complete two-dimensional first layer over the range of temperatures studied (40–120 ⁢°C), followed by mounded growth during subsequent deposition. Local step flow within mounds was observed, and we find that there was a terrace-length-dependent behavior of the step edge dynamics. This led to unstable growth with rapid roughening (β>0.5) and deviation from a symmetric error-function-like height profile. At high temperatures, the grooves between the mounds tend to close up leading to nearly flat polycrystalline films. In conclusion, numerical analysis based on a (1+1)-dimensional model suggests that terrace-length dependent desorption of deposited ad-molecules is an essential cause of the step dynamics, and it influences the morphology evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coatings for CSP Lifetime

The feasibility and performance of tower-technology-based concentrated solar power (CSP) is highly dependent on the efficiency of the energy transformation from sun to heat at the receiver. The higher the solar absorptivity of the receiver coating, the higher the efficiency of the plant as a whole. BrightSource Energy (BSE) has developed a series of High-Performance Coating (HPC) systems in order to achieve high absorptivity over the plant lifetime (25-35 years). This requires stable coatings that are easily applicable on the large receiver surface and will maintain their optical properties under intense solar flux and thousands of heating and cooling cycles in desert conditions. Different coating formulations are required according to the differing plant conditions: receiver materials, operating conditions (temperatures, daily cycles, etc.), and environmental conditions. BSE also developed a coating for the next generation of CSP receivers, such as those being under DOE’s CSP Gen3 program, which will be operated with high temperature heat transfer fluids at temperatures of up to 800°C, which is significantly hotter than the operating temperature of current systems. Once the coating is formulated, the next challenge is evaluating its lifetime properties. BSE has found several independent failure modes that impact HPC absorptivity degradation: • Decrease in HPC optical properties due to oxidation in the receiver tubes surface below the HPC; • HPC film deterioration due to cycling of temperatures and humidity due to daily operation startup and shutdown as well as changing ambient conditions; • Mechanical degradation due to erosion by sand and wind. Existing test methods examine various aspects independently, but do not provide a combined accelerated lifetime result. Creating such a combined test suite, with a way to interpret the results to predict the coating’s projected lifetime, was the ultimate goal of this project. The project was divided into three major workstreams: lab testing (individual failure mode tests and combined failure mode tests); developing a theoretical model for aging; and validation of the test apparatus via on-sun testing in near real-world conditions at CIEMAT-PSA. Developing a test apparatus that accurately controlled the temperature while also introducing the desired solar flux proved more challenging than expected. While in the end we did succeed in creating a test apparatus that can control temperature, solar flux, and humidity, the results did not appear to accelerate the lifetime of the samples as desired. We suspect that to properly accelerate the samples we must also subject the samples to increased amounts of oxygen. Similarly, while we successfully created a combined model that is publicly available, we were unable to validate it sufficiently to feel comfortable recommending it as a general guideline.

14 SOLAR ENERGY↗
DOE OSTI2025

Tank 48H Phase 1 Initial Testing Using Sodium Permanganate to Decompose Tetraphenylborate: Simulant Studies with Shaker Oven and 2-L Vessel

Tank 48H currently holds legacy material including organic tetraphenylborate (TPB) compounds from the operation of the In-Tank Precipitation process. The large quantity of TPB is not compatible with the waste treatment facilities at SRS and must be removed or undergo treatment to oxidize the organic compounds before the tank can be returned to routine Tank Farm service. Tank 48H currently holds approximately 270,000 gallons of legacy material comprised of decontaminated salt solution, approximately 20,000 kilograms of TPB solids, 3,400 kilograms of sludge solids, and 1,800 kilograms of monosodium titanate (MST).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

A Comparison of Machine Learning Methods to Forecast Tropospheric Ozone Levels in Delhi

Ground-level ozone is a pollutant that is harmful to urban populations, particularly in developing countries where it is present in significant quantities. It greatly increases the risk of heart and lung diseases and harms agricultural crops. This study hypothesized that, as a secondary pollutant, ground-level ozone is amenable to 24 h forecasting based on measurements of weather conditions and primary pollutants such as nitrogen oxides and volatile organic compounds. We developed software to analyze hourly records of 12 air pollutants and 5 weather variables over the course of one year in Delhi, India. To determine the best predictive model, eight machine learning algorithms were tuned, trained, tested, and compared using cross-validation with hourly data for a full year. The algorithms, ranked by R2 values, were XGBoost (0.61), Random Forest (0.61), K-Nearest Neighbor Regression (0.55), Support Vector Regression (0.48), Decision Trees (0.43), AdaBoost (0.39), and linear regression (0.39). When trained by separate seasons across five years, the predictive capabilities of all models increased, with a maximum R 2 of 0.75 during winter. Bidirectional Long Short-Term Memory was the least accurate model for annual training, but had some of the best predictions for seasonal training. Out of five air quality index categories, the XGBoost model was able to predict the correct category 24 h in advance 90% of the time when trained with full-year data. Separated by season, winter is considerably more predictable (97.3%), followed by post-monsoon (92.8%), monsoon (90.3%), and summer (88.9%). These results show the importance of training machine learning methods with season-specific data sets and comparing a large number of methods for specific applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Impurity Levels in Cerium Oxide Microspheres Prepared by Internal Gelation Sol-Gel Methods

Impurity levels were measured in cerium oxide microspheres fabricated by modified internal gelation sol-gel methods. A combination of glow discharge mass spectrometry, electron impact mass spectrometry, combustion gas analysis and instrumental gas analysis were used to assess a wide range of potential elemental impurities. Low concentrations of carbon, nitrogen, and hydrogen impurities in microspheres showed a dependence on how microspheres were washed. Silicon impurities are believed to derive from silicone oil used during sol-gel processing. Spheres washed by the preferred approach had impurity levels below 100 ppm for all elements tested. For applications such as nuclear fuels, sol-gel methods could meet purity specifications as long as metal nitrate feed solutions of sufficient purity are used and microspheres are washed appropriately. In this study, cerium was used as a surrogate for plutonium-238, which is used in radioisotope power systems as a heat source, to determine whether carbon or other impurities were concentrated during internal gelation processing and remained after heat treatments. Analyses indicated low concentrations of impurities in cerium oxide microspheres after sintering steps that were well below documented limits for plutonium-238 oxide fuels. Modified washing methods, combined with a pressurized water treatment, resulted in sintered cerium oxide sol-gel microspheres with low impurity levels.

cerium oxide, sol-gel, internal gelation, microsph↗
DOE OSTI2024

Impact of Synthetic Parameters on Structure and Electrochemistry of High-Entropy Layered Oxide LiNi 0.2 Co 0.2 Mn 0.2 Al 0.2 Fe 0.2 O 2

Here, this study explored a high-entropy layered oxide (HELO), LiNi 0.2 Co 0.2 Mn 0.2 Al 0.2 Fe 0.2 O 2 , prepared by coprecipitation followed by heat treatment. Coprecipitation yielded a kinetically favored product, and the subsequent heat treatment under various temperatures and times allowed tuning the material toward more thermodynamically favored structures. Refinement of X-ray powder diffraction (XRD) revealed that after 450 °C treatment, ~12% of the Ni 2+ in the structure was located within the lithium cation layer. After heat treatment at 600, 700, and 800 °C, there was a continued decrease of Ni 2+ in the lithium cation layer to 9.3, 6.3, and 3.7%, respectively. Longer heat treatment times at 800 °C decreased the level to 2.5%. Electrochemical behavior was evaluated by cyclic voltammetry, galvanostatic cycling, rate capability testing, and electrochemical impedance spectroscopy, where increased loaded voltage, functional capacity, rate capability, and decreased impedance were observed for samples treated at higher temperatures with lower cation mixing. X-ray absorption near edge spectroscopy (XANES) data indicated that the redox activity of Ni and Co was dominant in the electrochemistry, while the participation of Mn or Fe was minimal. The level of Ni oxidation state change between charge and discharge related to the heat treatment temperature where the samples with high cation mixing showed lower capacity consistent with some Ni 3+ in the transition metal layer inaccessible for electron transfer. Longer heat treatment times at 800 °C did not continue to provide a benefit in electrochemical function even with some additional reduction in cation mixing.

25 ENERGY STORAGE↗
DOE OSTI2020

Divanadium substituted keggin [PV 2 W 10 O 40 ] on non-reducible supports-Al 2 O 3 and SiO 2 : synthesis, characterization, and catalytic properties for oxidative dehydrogenation of propane

Molecular metal oxide cluster, K 5 [α-1,2-PV 2 W 10 O 40 ] (PV 2 W 10 ), was found to have intrinsic catalytic activity for the oxidative dehydrogenation of propane with high selectivity (> 80%) to propylene at low propane conversion (0.3%). Synthesis of dispersed PV 2 W 10 in non-reducible supports, γ-Al 2 O 3 and SiO 2 , was done by incipient wetness impregnation. The supported catalysts were characterized by IR, Raman spectroscopy, nitrogen adsorption, x-ray powder diffraction (PXRD), elemental analysis, hydrogen temperature-programmed reduction (H 2 –TPR), and ammonia temperature-programmed desorption (NH 3 –TPD). Catalytic testing of the supported PV 2 W 10 at equimolar cluster concentration revealed that when supported in γ-Al 2 O 3 it is more active (sevenfold increase in propane conversion) but in SiO 2 it is more selective to propylene (94%). The observed performance was due to both an increase in reducibility and higher concentration of strong acid sites for PV 2 W 10 supported in γ-Al 2 O 3 versus SiO 2 . Lastly, PV 2 W10 was shown to remain intact under reaction conditions indicating its thermal and oxidative stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Semi-transparent p-type barium copper sulfide as a back contact interface layer for cadmium telluride solar cells

Optically transparent p-type materials play a critical role in transparent electronics including photovoltaic (PV) devices. P-type sulfide materials offer an alternative to oxides for PV application due to improved hole transport properties. Here, we report the solution-based synthesis of earth-abundant p-type transparent conducting barium copper sulfide (α-BaCu 4 S 3 , BCS) thin films. These films were characterized using scanning electron microscopy, X-ray diffraction, UV–Vis–NIR spectrophotometry, Raman spectroscopy, and spectroscopic ellipsometry. BCS films of ~100 nm thickness transmit >70% of visible light. We report on tests of the hole transport properties of these BCS films for cadmium telluride (CdTe) photovoltaics, finding that the BCS deposition process forms a beneficial tellurium (Te) rich surface on CdTe by selectively removing Cd from the surface. Based on our study, the BCS interface layer plays dual functions for CdTe PV devices as a hole transport material and as an etchant, enhancing the resulting device performance. We observed a significant increase in open-circuit voltage of CdTe solar cells with the BCS buffer layer. Furthermore, we discuss semitransparent CdTe solar cells with BCS as a hole transport layer and indium tin oxide as a finishing electrode. Semitransparent CdTe solar cells shows 13.3% conversion efficiency for the front side illumination and 1.2% efficiency for back side illumination, indicating high recombination of charge carriers generated close to the rear CdTe/BCS/ITO contact.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reduction and potential remediation of U(VI) by dithionite at an in-situ recovery mine: Insights gained by δ 238 U

In-situ recovery is a common method of mining U ore. This technique involves injecting an oxidant to oxidize U deposited as insoluble U(IV) to soluble U(VI) and a complexing agent to form mobile U(VI) compounds, which are extracted from mining waters. Unfortunately, U concentrations often remain elevated in groundwater following this mining process. One promising technique to decrease U concentrations to acceptable levels is in-situ remediation where a reductant is injected into the mined area to reduce U(VI) back to insoluble U(IV). Here we assess the efficacy of the chemical reductant dithionite to reduce U(VI) concentrations. While dithionite can reduce environmental Cr(VI), dithionite has previously never been tested for reducing U(VI) in the environment. We determine how effectively dithionite remediates U(VI) contamination using aqueous U concentration and δ 238 U data. U concentrations and δ 238 U decrease during the dithionite experiment, demonstrating that dithionite induces U(VI) reduction. As dithionite is removed by pumping, U concentrations and δ 238 U increase towards background levels, but U(VI) reduction continues for an extended period. In conclusion, measurements demonstrate that re-oxidation and remobilization does not appear to occur due to the reducing condition of groundwater.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

New Opportunity for Carbon-Supported Ni-based Electrocatalysts: Gas-Phase CO 2 Methanation

The cost-effectiveness and excellent performance of conductive-carbon-supported Ni-based electrocatalysts make them attractive materials for hydrogen oxidation and evolution reactions. However, they were previously unused in gas-phase hydrogenation reactions. In this work, we have expanded the applicability of commercially available advanced Ni/C, NiMo/C and NiRe/C materials from electrocatalysis to heterogeneous catalysis of CO 2 methanation. Our catalytic testing efforts indicate that the monometallic Ni/C material demonstrates the best CO 2 methanation properties, achieving an excellent CO 2 conversion of 83 % at 400 °C with nearly complete selectivity to CH 4 of 99.7 %, plus exhibiting intact performance during 90 h of time-on-stream testing. Such catalytic properties are among the highest reported to date among carbon-supported Ni-based methanation catalysts. Finally, excellent performance of Ni/C stems from the good dispersion of the Ni nanoparticles over N-containing carbon support material.

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

Investigating sol–gel matrix loading capacity toward producing surrogate nuclear explosive debris with realistic composition

Post detonation nuclear forensic materials which resemble the size, color, elemental composition, and radionuclide content of real nuclear debris would be valuable for developing and validating new nuclear forensic techniques. As nuclear fallout types vary significantly, the ability to tailor each of these parameters accurately is desired to produce materials capable of testing analytical methods under a wide array of forensic scenarios. Sol–gel synthesis techniques can provide tunability of size, shape and composition for producing a wide variety of solid nuclear forensics benchmarking materials. Further, the sol–gel process consists of forming a metal oxide material, often silica, through polymerization of a metal-alkoxy precursor. In this work, we characterize the ability to load sol–gel particles with secondary elemental components such as iron, aluminum, and calcium toward producing benchmarking materials approximating the elemental composition of historic nuclear debris from the Nevada National Security Site. We also demonstrate quantitative radionuclide encapsulation toward producing benchmarking materials with controllable radionuclide content. Finally, we employ these techniques to produce nuclear debris benchmarking materials with controllable elemental matrix composition and radionuclide content and compare these samples with the composition of a historic fallout sample previously reported from the Nevada National Security Site.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Role of the metal-support interface in the hydrodeoxygenation reaction of phenol

In this paper, the effect of interfacial sites between Pd particles and Nb 2 O 5 species is investigated by testing a series of Pd-Nb 2 O 5 /SiO 2 catalysts with different niobium loadings for the HDO reaction of phenol in the gas phase. Important differences in the selectivity to deoxygenated product were observed depending on the presence of niobium oxide close to Pd particles, which reveals the key role of the type of active phase in the control of reaction steps. It was found that Pd/SiO 2 catalyst promotes hydrogenation pathways, producing cyclohexanone as the major product. For Pd-Nb 2 O 5 /SiO 2 catalyst containing a Nb/Pd molar ratio of 0.5, a sharp increase in the selectivity to benzene is observed (7.5-fold). Increasing the Nb/Pd molar ratio, the formation of benzene is enhanced. The results showed that the Pd-Nb 2 O 5 interface, composed by an oxophilic oxide in the perimeter of the metal particle, is responsible for the activation of the Csingle bondO bond, promoting the deoxygenation reaction.

09 BIOMASS FUELS↗