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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Disentangling High Harmonic Generation from Surface and Bulk States of a Topological Insulator

The discovery of topological phases has introduced a new dimension to materials science. Three-dimensional (3D) topological insulators (TIs) are a remarkable class of matter that is insulating in the bulk while hosting conductive topological surface states (TSSs) with unique charge and spin properties. High-order harmonic generation (HHG) has emerged as a powerful tool to probe condensed matter systems by providing insights into their electronic structure and dynamic behavior. Here, we investigate HHG in the prototype 3D-TI Bi$_2$Se$_3$. We demonstrate that the contributions of bulk and surface states to the harmonic emission can be controlled by tuning the thickness of thin film samples. An ultrathin (6 nm) film substantially enhances HHG from the surface states, while the bulk states dominate HHG in a thicker (50 nm) film. By applying a quasi-static terahertz perturbing field, we disentangle the bulk and surface responses and reveal the significant impact of the surface states' shift vector and Berry curvature on HHG. Our study provides effective methods for isolating the optical responses of TSSs from those of the bulk, which opens the door to resolving an ongoing debate regarding whether it is possible to reliably extract topological signatures in HHG.

Atomic Physics (physics.atom-ph)↗
DOE OSTI2021

Isotopic and Fuel Lattice Parameter Trends in Extended Enrichment and Higher Burnup LWR Fuel, Volume II: BWR

Commercial light water reactor (LWR) operators and fuel vendors in the United States are pursuing changes to nuclear fuel that include extended enrichment (EE) and accident-tolerant fuel (ATF) designs to further improve reactor safety and plant economics. Extended fuel enrichments above 5% 235 U pin enrichment and up to 10% 235 U are a subset of high assay low-enriched uranium (HALEU) that may be deployed in commercial US LWRs in the near term. ATF features, such as cladding coatings or alternative cladding materials, are designed to improve fuel system performance under accident conditions. One goal of EE is to improve fuel cycle economy by enabling fuel to be depleted to higher burnup than the typical current limits (62 gigawatt-days per metric ton of uranium [GWd/MTU]). Adoption of EE, ATF, and high burnup (HBU) fuels in the US commercial fleet requires a clear understanding of the effects on core physics parameters and used fuel isotopic content, as well as confidence in the accuracy of computer code predictions over an expanded range of materials, enrichment, and burnup. A thorough understanding of the applicability and adequacy of benchmark data (e.g., criticality, decay heat, isotopic content) for computer code validation is necessary to ensure that appropriate safety margins are maintained. As part of the US Nuclear Regulatory Commission (NRC) agreement number 31310019N0008, “SCALE Code Development, Assessment and Maintenance,” the effects of EE, ATF, and HBU are being assessed for selected representative LWR fuel designs. The project is divided into phases, and this report summarizes the findings of the Phase 1 work, which focuses on lattice physics parameter and used fuel isotopic changes for a conventional GE14 10 x 10 boiling water reactor (BWR) design with GNF-2 part length rod patterns to model a modern BWR assembly design.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Validating and optimizing mismatch tolerance of Doppler backscattering measurements with the beam model (invited)

In this work, we use the beam model of Doppler backscattering (DBS), which was previously derived from beam tracing and the reciprocity theorem, to shed light on mismatch attenuation. This attenuation of the backscattered signal occurs when the wavevector of the probe beam’s electric field is not in the plane perpendicular to the magnetic field. Correcting for this effect is important for determining the amplitude of the actual density fluctuations. Previous preliminary comparisons between the model and Mega-Ampere Spherical Tokamak (MAST) plasmas were promising. In this work, we quantitatively account for this effect on DIII-D, a conventional tokamak. We compare the predicted and measured mismatch attenuation in various DIII-D, MAST, and MAST-U plasmas, showing that the beam model is applicable in a wide variety of situations. Finally, we performed a preliminary parameter sweep and found that the mismatch tolerance can be improved by optimizing the probe beam’s width and curvature at launch. This is potentially a design consideration for new DBS systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Double-domed temperature-pressure phase diagram of CePd 3 S 4

CePd 3 S 4 exhibits interplay between ferromagnetism (FM), quadrupolar order, and the Kondo effect at low temperatures with a FM transition temperature that is much higher than the value expected from the de Gennes scaling of the heavier RPd 3 S 4 compounds. In this work, we investigated the electrical transport and magnetic properties of CePd 3 S 4 under pressure up through 12 GPa so as to better understand the interplay between electronic and magnetic phases in this material. Our findings show that the low pressure FM state is suddenly replaced by a new magnetically ordered phase that is most likely antiferromagnetic that spans from ~ 7 GPa to ~ 11 GPa. Whereas this could be described as an example of avoided quantum criticality, given that clear changes in resistance and Hall data are detected near 6.3 GPa for all temperatures below 300 K, it is also possible that the change in ground state is a response to a pressure induced change in structure. Furthermore, the lack of any discernible change in the pressure dependence of the room temperature unit cell parameter/volume across this whole pressure range suggests that this change in structure is either more subtle than could be detected by our measurements (i.e. development of weak, new wave vector) or the transition is electronic (such as a Lifshitz transition).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Large-area epitaxial growth of InAs nanowires and thin films on hexagonal boron nitride by metal organic chemical vapor deposition

Large-area epitaxial growth of III–V nanowires and thin films on van der Waals substrates is key to developing flexible optoelectronic devices. In our study, large-area InAs nanowires and planar structures are grown on hexagonal boron nitride templates using metal organic chemical vapor deposition method without any catalyst or pre-treatments. The effect of basic growth parameters on nanowire yield and thin film morphology is investigated. Under optimised growth conditions, a high nanowire density of 2.1 x 10 9 cm -2 is achieved. A novel growth strategy to achieve uniform InAs thin film on h-BN/SiO 2 /Si substrate is introduced. The approach involves controlling the growth process to suppress the nucleation and growth of InAs nanowires, while promoting the radial growth of nano-islands formed on the h-BN surface. A uniform polycrystalline InAs thin film is thus obtained over a large area with a dominant zinc-blende phase. The film exhibits near-band-edge emission at room temperature and a relatively high Hall mobility of 399 cm -2 /(Vs). This work suggests a promising path for the direct growth of large-area, low-temperature III–V thin films on van der Waals substrates.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Orbital-Dependent Coulomb Drag in Electron-Hole Bilayer Graphene Heterostructures

Here, we report Coulomb drag studies in an electron-hole bilayer graphene heterostructure in a magnetic field, where the orbital, spin, and valley degrees of freedom are lifted by the combined effects of exchange interaction, Zeeman energy, and a vertical displacement field. Our device enables the application of a large vertical displacement field across both layers. In addition to the well-established strong Coulomb drag between the Landau levels with an orbital quantum number 𝑁 = 0, we observe a Coulomb drag signal between the 𝑁 = 1 Landau levels under a suitable vertical displacement field. As the vertical displacement field increases further, the Coulomb drag signal between 𝑁 = 1 Landau levels weakens, and a Coulomb drag signal emerges between the 𝑁 = 0 and 𝑁 = 1 Landau levels. These findings suggest the important roles of the orbital index and the vertical displacement field in interlayer Coulomb interaction within the quantum Hall regime of coupled bilayer systems.

Landau levels↗
DOE OSTI2022

Breaking of Inversion Symmetry and Interlayer Electronic Coupling in Bilayer Graphene Heterostructure by Structural Implementation of High Electric Displacement Fields

Controlling the interlayer coupling in two-dimensional (2D) materials generates novel electronic and topological phases. Its effective implementation is commonly done with a transverse electric field. However, phases generated by high displacement fields are elusive in this standard approach. Here, we introduce an exceptionally large displacement field by structural modification of a model system: AB-stacked bilayer graphene (BLG) on a SiC(0001) surface. We show that upon intercalation of gadolinium, electronic states in the top graphene layers exhibit a significant difference in the on-site potential energy, which effectively breaks the interlayer coupling between them. As a result, for energies close to the corresponding Dirac points, the BLG system behaves like two electronically isolated single graphene layers. This is proven by local scanning tunneling microscopy (STM)/spectroscopy, corroborated by density functional theory, tight binding, and multiprobe STM transport. Further, the work presents metal intercalation as a promising approach for the synthesis of 2D graphene heterostructures with electronic phases generated by giant displacement fields.

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

Improving Longitudinal Impedance of Inductive Inserts

In this article, we discuss methods for improving the longitudinal impedance of inductive inserts used for space charge compensation in the proton storage ring (PSR) at Los Alamos Neutron Science Center (LANSCE) Facility. The PSR relies on inductive inserts to counteract the capacitive impedance produced by the space charge of the proton beam, which can otherwise lead to beam debunching. Existing inductive inserts, which utilize Toshiba M4C21A ferrite, have been effective but require heating to reduce resistive components that can cause instabilities at higher frequencies. This article explores the potential of alternative ferrite materials, specifically National Magnetics C2050, to enhance the performance of these inserts by reducing the need for heating and minimizing resistive impedance. Through both analytical modeling and CST Particle Studio simulations, it is demonstrated that optimized ferrite materials and geometries can significantly improve space charge compensation while mitigating instability risks, ultimately enhancing the performance of the PSR.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Warming increased bark beetle-induced tree mortality by 30% during an extreme drought in California

Quantifying the responses of forest disturbances to climate warming is critical to our understanding of carbon cycles and energy balances of the Earth system. The impact of warming on bark beetle outbreaks is complex as multiple drivers of these events may respond differently to warming. Using a novel model of bark beetle biology and host tree interactions, we assessed how contemporary warming affected western pine beetle (Dendroctonus brevicomis) populations and mortality of its host, ponderosa pine (Pinus ponderosa), during an extreme drought in the Sierra Nevada, California, United States. When compared with the field data, our model captured the western pine beetle flight timing and rates of ponderosa pine mortality observed during the drought. In assessing the influence of temperature on western pine beetles, we found that contemporary warming increased the development rate of the western pine beetle and decreased the overwinter mortality rate of western pine beetle larvae leading to increased population growth during periods of lowered tree defense. We attribute a 29.9% (95% CI: 29.4%–30.2%) increase in ponderosa pine mortality during drought directly to increases in western pine beetle voltinism (i.e., associated with increased development rates of western pine beetle) and, to a much lesser extent, reductions in overwintering mortality. These findings, along with other studies, suggest each degree (°C) increase in temperature may have increased the number of ponderosa pine killed by upwards of 35%–40% °C-1 if the effects of compromised tree defenses (15%–20%) and increased western pine beetle populations (20%) are additive. Due to the warming ability to considerably increase mortality through the mechanism of bark beetle populations, models need to consider climate's influence on both host tree stress and the bark beetle population dynamics when determining future levels of tree mortality.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Measuring the Radial Component of the Magnetic Field in the Muon g-2 Experiment

A leading systematic error in the muon electric dipole moment (EDM) analysis at Muon g-2 is the presence of radial magnetic fields because they cause indistinguishable effects to the muon spin precession plane from a true EDM measurement. Measuring a non-zero EDM would place a constraint in CP-violation, indicating new physics beyond the Standard Model. The radial field is composed of an applied radial field by the surface correction coils (SCC) and a background radial field due to imperfections in the materials and alignment of magnetic elements. We determine an optimal SCC setting that best minimizes the background radial field by performing a scan at different electro-static quadrupole settings and studying its relation with the vertical beam position and applied radial field. In this talk I will present our results and describe our efforts to design an apparatus outfitted with Hall probes and tilt sensors to directly measure the radial magnetic field as a function of az imuth.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Signatures of chiral superconductivity in rhombohedral graphene

Chiral superconductors are unconventional superconducting states that break time-reversal symmetry spontaneously and typically feature Cooper pairing at non-zero angular momentum. Such states may host Majorana fermions and provide an important platform for topological physics research and fault-tolerant quantum computing. Despite intensive search and prolonged studies of several candidate systems, chiral superconductivity has remained elusive so far. Here we report the discovery of robust unconventional superconductivity in rhombohedral tetralayer and pentalayer graphene without moiré superlattice effects. We observed two superconducting states in the gate-induced flat conduction bands with T c up to 300 mK and charge density n e down to 2.4 ×10 11 cm −2 in five devices. Spontaneous time-reversal-symmetry breaking (TRSB) owing to orbital motion of the electron is found and several observations indicate the chiral nature of these superconducting states, including: (1) in the superconducting state, R xx shows magnetic hysteresis in varying out-of-plane magnetic field B ⊥ —absent from all other superconductors; (2) the superconducting states are robust against in-plane magnetic field and are developed within a spin-polarized and valley-polarized quarter-metal (QM) phase; (3) the normal states show anomalous Hall signals at zero magnetic field and magnetic hysteresis. Here, we also observed a critical B ⊥ of 1.4 T, higher than any graphene superconductivity, which indicates a strong-coupling superconductivity close to the Bardeen–Cooper–Schrieffer (BCS)–Bose–Einstein condensate (BEC) crossover. Our observations establish a pure carbon material for the study of topological superconductivity, with the promise to explore Majorana modes and topological quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Utility and Industry Perceptions of Control Room Modernization Over the Last 10 Years

Within the current United States (U.S.) nuclear power fleet, main control room modernization (CRM) is an important step towards cost savings. In recent decades, plants have been engaged in upgrades to varying degrees. This process requires a nuanced, balanced, and timely approach that ensures continued safety and long-term sustainability. In 2012 a survey was issued to individuals from the nuclear industry to learn their perspectives on a range of CRM issues. The survey targeted the benefits and challenges for utilities undertaking this process, including the main drivers and barriers to technology upgrades, regulatory compliance, and the effects these factors have on concepts of operations, strategic approaches, and staffing. In 2022, the survey was issued again to understand whether CRM perceptions had changed in the last 10 years. Our findings identify changes in industry thinking from a decade ago. Here we reveal perspective shifts that represent increased optimism and, in some instances, increased doubt regarding the opportunities and challenges inherent in CRM and implementation. We also report nuanced differences in CRM perspectives between utility and surrounding nuclear industry respondents.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

CoDCon Project (Final Report)

The co-decontamination (CoDCon) project was established in FY 2016 with the objectives of (a) evaluating the uncertainty in the uranium (U)/plutonium (Pu) ratio in a mixed U/Pu product from a tributyl phosphate (TBP)–based solvent extraction flowsheet, and (b) developing and demonstrating on-line optical spectroscopy for real-time monitoring of key components (e.g., Pu, U, and HNO 3 concentrations) in the process solutions. We were interested in assessing the accuracy and precision to which a specific uranium-to-plutonium (U/Pu) ratio can be achieved, which for the purposes of this project was set at a U/Pu mass ratio of 7/3. The uncertainty associated with achieving this specific target U/Pu ratio was investigated during five flowsheet tests using laboratory-scale solvent extraction equipment. In addition, optical spectroscopic techniques were incorporated into the CoDCon solvent extraction testing system, allowing real time monitoring of all input and output process streams. Two CoDCon flowsheet tests were performed in FY 2018 using a simple dissolved fuel simulant containing only U (~1 M) and Pu (~15 mM) in nitric acid (HNO 3 ; ~3 M). In FY 2019, two additional flowsheet tests were performed. For the first of these (CoDCon Run 3), the dissolved fuel simulant was similar to that used in the first two tests, with the inclusion of 1 mM neptunium (Np). The second test conducted in FY 2019 (CoDCon Run 4) used a more representative dissolved fuel simulant, including addition of non-radioactive fission product elements. A fifth CoDCon flowsheet test (CoDCon Run 5) was conducted in FY 2020, with the following additional objectives: (1) routing of the technetium (Tc) in the simulated dissolved fuel solution to the solvent extraction raffinate, and (2) routing of the Np in the simulated dissolved fuel solution to the U/Pu product. All tests used a bank of sixteen 2 cm centrifugal contactors. The tests involved first loading the solvent (30 vol% TBP dissolved in n-dodecane) with U and Pu (and Np, for Run 5), then the Pu (and Np) was stripped from the loaded solvent with a U(IV) solution (~50 mM) and the flowsheet conditions were adjusted such that some U partitioned into the Pu-containing product stream. The amount of U accompanying the Pu was monitored in real time using optical spectroscopic techniques coupled with chemometric modeling. Based on the real-time spectroscopic measurement of the U/Pu ratio, adjustments were made to the flowrate of the fresh TBP solvent phase used to scrub U from the aqueous Pu-containing product. This proved to be a very effective way to control the U/Pu mass ratio in the product. This report presents the results of the CoDCon Run 5 test. The flowsheet tested in Run 5 was substantially different than that run in the prior tests, especially the solvent loading section of the flowsheet. Two key changes were made. First, based on the objective to extract all the Np and route it with the U/Pu product, pentavalent vanadium [V(V)] was added to the feed and scrub solutions. The purpose of the V(V) was to convert all the Np to the +6 oxidation state, which is extractable by TBP. Second, a high acid (8 M HNO 3 ) scrub was added to the flowsheet to scrub the Tc from the solvent. This was followed by a low acid scrub (0.05 M HNO 3 ) to reduce the residual HNO 3 concentration in the solvent prior to the Pu stripping step. The output from the low acid scrub was collected separately, rather than routing towards the raffinate. The modifications to the solvent loading part of the flowsheet were only partially successful. The treatment with V(V) was effective at converting the Np to Np(VI). Only 1.3% of the Np remained in the raffinate solution. However, ~40% of the Np stripped out of the solvent in the low acid scrub step; nearly 20% of the Pu also was stripped from the solvent during the low acid scrub. For further development, either modifications to the flowsheet, or concentration and recycle of the low acid stream into the

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Probing hard/soft factorization via beam-spin asymmetry in exclusive pion electroproduction from the proton

Deep exclusive meson production (DEMP) reactions, such as $p(\vec{e}, e' π^+)n$, provide opportunities to study the three-dimensional structure of the nucleon through differential cross section and beam- and target-spin asymmetry measurements. This work aims to probe the onset of the hard/soft factorization regime through the exclusive $p(\vec{e}, e' π^+)n$ reaction, as measured in the KaonLT experiment at Jefferson Lab Hall C. A 10.6 GeV longitudinally polarized electron beam was incident on an unpolarized liquid hydrogen target, and the scattered electron and produced meson were detected in two magnetic focusing spectrometers, enabling precision cross section measurements. The cross section ratio $σ_{LT'}/σ_0$ was extracted from the beam-spin asymmetry $A_{LU}$. The t -dependence of $σ_{LT'}/σ_0$ was determined at fixed $Q^2$ and $x_B$ over a range of kinematics from 2 < $Q^2$ < 6 GeV$^2$ above the resonance region ($W$ > 2 GeV). Furthermore, these data are combined with recent results from CLAS/CLAS12 to determine the $Q^2$-dependence of at two $(x_B, t)$ settings. This was fairly flat, with $Q^2$ not having a measurable effect on the value of in the range explored. Results are compared to predictions from the generalized parton distribution (GPD) formalism, which relies explicitly on hard/soft factorization, and Regge formalism. The Regge models better predict $σ_{LT'}/σ_0$, which suggests that the factorization regime is not yet reached.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Composing preconditioners for multiphysics PDE systems with applications to Generalized MHD

New patch smoothers or relaxation techniques are developed for solving linear matrix equations coming from systems of discretized partial differential equations (PDEs). One key linear solver challenge for many PDE systems arises when the resulting discretization matrix has a near null space that has a large dimension, which can occur in generalized magnetohydrodynamic (GMHD) systems. Patch-based relaxation is highly effective for problems when the null space can be spanned by a basis of locally supported vectors. The patch-based relaxation methods that we develop can be used either within an algebraic multigrid (AMG) hierarchy or as stand-alone preconditioners. These patch-based relaxation techniques are a form of well-known overlapping Schwarz methods where the computational domain is covered with a series of overlapping sub-domains (or patches). Patch relaxation then corresponds to solving a set of independent linear systems associated with each patch. In the context of GMHD, we also reformulate the underlying discrete representation used to generate a suitable set of matrix equations. In general, deriving a discretization that accurately approximates the curl operator and the Hall term while also producing linear systems with physically meaningful near null space properties can be challenging. Unfortunately, many natural discretization choices lead to a near null space that includes non-physical oscillatory modes and where it is not possible to span the near null space with a minimal set of locally supported basis vectors. Further discretization research is needed to understand the resulting trade-offs between accuracy, stability, and ease in solving the associated linear systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Time-Domain Vortex Induced Vibration Modeling of Reference Dynamic Power Cable for the Gulf of Maine

Vortex-induced vibration (VIV) is a phenomenon known to decrease the fatigue life of dynamic power cables used in floating offshore wind systems through increased bending loading cycles. A variety of modeling solutions have been proposed to study this, but none enable fully-coupled simulations leveraging open-source tools. To address this, a time-domain VIV model has been successfully implemented into the open-source mooring dynamics model MoorDyn. The semi-empirical VIV model describes a lift force acting on segments of a flexible cylinder, making it well suited for implementation into MoorDyn. The new capability successfully predicted the frequencies and magnitudes of strain in both steady and oscillating flows when compared to the original validation results and matched peak spectral response when compared to experimental results, verifying successful implementation. MoorDyn with VIV was then leveraged to simulate a 15 MW floating turbine with a dynamic power cable in the Gulf of Maine using OpenFAST for six return periods of combined wind, wave, and current conditions. Increased curvature and tension fluctuations in higher flow speeds were observed when simulating VIV. Maximum tensions and curvatures also increased, with the 500 year conditions violating the curvature factor of safety of 2.0. These results highlight the importance of considering VIV when designing dynamic power cables for the Gulf of Maine, and indicate that cost effective mitigation strategies should be explored for the area. They also demonstrate the utility of this new modeling capability, which provides the first open-source tool for fully coupled time-domain floating offshore wind simulations with dynamic power cable VIV.

17 WIND ENERGY↗
DOE OSTI2022

Effect of Tethering Anions in Block Copolymer Electrolytes via Molecular Dynamics Simulations

Ion-containing block copolymers (BCPs) are promising solid-state electrolytes as they can combine ion conduction and mechanical robustness via multiple microphases. However, salt-doped BCPs can have low ion conduction and transference number. One strategy to increase transference number is to tether anions to the polymer backbone (creating a single-ion conductor), though this may impact cation mobility. Leveraging coarse-grained molecular dynamics simulations, we compare the effects of ion concentration and polymer dielectric constant on BCPs with and without bonding anions to the chain (without changing any other chemical properties). We find that single-ion BCPs have higher cation conductivity than analogous salt-doped BCPs, especially at moderate ion concentrations. Furthermore, we also compare several structural features of these systems; notably, tethering anions causes the ions to spread more evenly throughout the conducting phase, which is related to improved cation conduction.

25 ENERGY STORAGE↗
DOE OSTI2025

Supported-Single Nickel Atom Catalysts for the Methanation of Carbon Dioxide

Synthesis of twenty-seven bimetallic catalysts consisting of nickel and one of nine different dopants (B, Co, Cu, Fe, Mg, Mn, Sn, V, and Zn) supported on three different metal oxides (Al 2 O 3 , CeO 2 , and SiO 2 ) is carried out via organometallic grafting. The catalysts are evaluated for their activity and selectivity for the CO 2 methanation reaction at a feed ratio of H 2 /CO 2 of 4 at 300 °C in a high-throughput flow reactor system. After in situ pre-activation (500 °C in H 2 ), Ni/Co/CeO 2 exhibited high conversion (84.3%) and selectivity for methane (99.6%). Ni/Co/CeO 2 was characterized by high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction, H 2 -temperature-programmed reduction (H 2 -TPR), and CO 2 -temperature-programmed desorption (CO 2 -TPD). HRTEM showed the presence of single Ni and Co atoms on ceria after pre-reduction at 500 °C and after the methanation reaction at 300 °C for 15 h. XPS determined that the strong interaction between Ni, Co, and ceria increased after the reduction, leading to a charge transfer between Ni and Ce that created oxygen vacancies in ceria. Nickel was found to be Ni 2+ in the as-prepared material and was partially reduced in the presence of cobalt and after the activation in H 2 at 500 °C. The DFT results show that both nickel and cerium exhibit lower Bader charges in the Ni/Co/CeO 2 system, confirming that the presence of cobalt enhances the reduction of both Ni and Ce through electronic interactions. This indicates that single cationic Ni atoms are highly effective for the methanation reaction. In conclusion, the organometallic grafting technique is found to be efficient for synthesizing catalysts with highly homogeneous dispersed species at low metal loadings (0.16 wt % Ni–0.15 wt % Co), which leads to high turnover frequency (up to 248.7 h –1 ) and durability for methanation.

CO2 conversion↗