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NASA NTRS2012

Conceptual Development of the DESDynI Mission

The high value of Radar and Lidar data for understanding climate change and earth dynamics led to the prioritization of the Deformation, Ecosystem Structure and Dynamics of Ice (DESDynI) mission as Tier One in the last National Academy of Sciences' Earth Science Decadal Survey. A mission concept that matched those desired objectives underwent pre-Project development and passed several layers of review in late 2010 and early 2011 with the target of a 2017 launch. However, cuts in the proposed FY2012 budget forced a reset of the Radar mission and eliminated the Lidar sciencecraft. The proposed DESDynI- Radar mission may now fulfill a more limited set of objectives with a more modest budget on a longer development timescale. A multitude of options have been studied with varying levels of cost, risk and science value. Flight and Ground system implementations have a direct bearing on many of these factors and will also be addressed. The methodology and status of evaluating these options will be discussed. A key distinguishing characteristic of the projected DESDynI-Radar measurement would be large scale coverage and frequent revisit at fine resolution. This would be enabled via a new Radar technique called SweepSAR. Efforts to develop and field test SweepSAR will also be discussed, as well as other technology developments underway that are associated with this mission

Deformation, Ecosystem Structure and Dynamics of I↗

DOE OSTI2025

Pressure Variation of Magnetism in Chromium and Manganese Mono-Pnictide Superconductors

The transition-metal pnictide system MX (M = transition metal and X = P, As, and Sb) has been studied for several decades because those materials show rich magnetic phase diagrams. Since the recent discovery of unconventional superconductivity in isomorphic CrAs and MnP under high pressures, physical properties of the two materials have been investigated intensively as a function of pressure. In particular, since both materials exhibit quantum critical behavior with applied pressure, magnetic fluctuations are considered to be the key to the superconducting pairing mechanism. Interestingly, both materials were found to show double helical spin structures in the vicinity of the pressure-induced superconducting phase. Here, a review is given on the magnetic properties of MX, including our high-pressure neutron scattering studies performed in CrAs and MnP. We also give a brief review on technical developments of high pressure cells for neutron diffraction, including the high pressure cells used for our high pressure measurements in CrAs and MnP.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Review of Particle Physics

The Review summarizes much of particle physics and cosmology. Using data from previous editions, plus 3,200 new measurements from 903 papers, we list, evaluate, and average measured properties of gauge bosons and the recently discovered Higgs boson, leptons, quarks, mesons, and baryons. We summarize searches for hypothetical particles such as supersymmetric particles, heavy bosons, axions, dark photons, etc. Particle properties and search limits are listed in Summary Tables. We give numerous tables, figures, formulae, and reviews of topics such as Higgs Boson Physics, Supersymmetry, Grand Unified Theories, Neutrino Mixing, Dark Energy, Dark Matter, Cosmology, Particle Detectors, Colliders, Probability and Statistics. Most of the 118 reviews are updated, including many that are heavily revised.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2011

Lunar Wormbot: Design and Development of a Ground Base Robotic Tunneling Worm for Operation in Harsh Environments

From 1969 to 1972, the National Aeronautics and Space Administration (NASA) sent Apollo missions to the moon to conduct various exploration experiment. A few of the missions were directed to the study and sampling of moon soil, otherwise known as lunar regolith. The extent of the sample acquisition was limited due to the astronauts' limited ability to penetrate the moon's surface to a depth greater than three meters. However. the samples obtained were sufficient enough to provide key information pertaining to lunar regolith material properties that would further assist in future exploration endeavors. Analysis of the collected samples showed that the properties of lunar regolith may lead to knowledge of processed materials that will be beneficial for future human exploration or colonization. However, almost 40 years after the last Apollo mission, limited infonnation is known about regions underneath the moon's surface. Future lunar missions will require hardware that possesses the ability to burrow to greater depths in order to collect samples for subsequent analysis. During the summer of 2010, a team (Dr. Jessica Gaskin, Michael Kuhlman. Blaze Sanders, and Lafe Zabowski) from the NASA Robotics Academy at Marshall Space Flight Center (MSFC) was given the task of designing a robot to function as a soil collection and analysis device. Working with the National Space Science and Technology Center (NSSTC), the team was able to propose an initial design, build a prototype, and test the various subsystems of the prototype to be known as the "Lunar Wormbot" (LW). The NASA/NSSTC team then transferred the project to a University of Alabama in Huntsville (UAH) Mechanical and Aerospace Engineering (MAE) senior design class for further development. The UAH team was to utilize the NASA Systems Engineering Engine Design Process in the continuance of the Lunar Wormbot project. This process was implemented in order to coordinate the efforts of the team and guide the design of the project to ensure a high quality product that met requirements within the academic year timeframe. When the transition from the NASA NSSTC team to the UAH team occurred in August 2010, the scope and requirements were provided to the UAH team. The main objective for the UAH team was to design and fabricate a robotic burrowing prototype using peristaltic or earthworm-like motion with the purpose of collecting soil samples. The team was tasked with the design of a sub-system of the LW called the locomotive, or active, segment. Through the design process, the team extensively reviewed the requirements and functions to be performed of the LW, which led to the proposal of a final design. The present paper provides the details of the development of the design up to and including the Critical Design Review (CDR) of the Lunar Wormbot. This document briefly describes thc overall system and its function but primarily focuses on the design and implementation of the locomotive segment. Content presented includes: general design and system functionality, technical drawings, system analysis, manufacturing methods, and general project costs.

Boyles, Charles↗

DOE OSTI2024

The Maintainable Fusion Pilot Plant

The US fusion community has coalesced around the goal of building an FPP as described by the National Academies of Science, Engineering, and Medicine (NASEM). In addition to demonstrating the viability of the technologies necessary to operate such a plant, including demonstration of net energy and electricity production, NASEM found that a “fusion pilot plant will need to demonstrate the ability to efficiently perform remote maintenance and replacement in support of the design of a power plant, taking into account details of the consequences of the fusion environment, such as material activation and tritium retention in components.” Current designs of fusion demonstration reactors do usually foresee a regular exchange of their first wall modules, including the tritium breeding blankets. In the European Power Plant Conceptual Studies, it is assumed that a fusion reactor will need to change its divertor every 2 years and its first wall blanket module every 5 to 6 years to reach acceptable availability. Underlying this capability are remote-handling technologies to keep the outage for the exchange of these components short. There are many uncertainties in the remote-handling schemes, and most schemes are at a preconceptual level at best. In addition, the exchange of these components would either produce an enormous rad-waste stream or would require an enormous refurbishment activity with huge cost-prohibitive hot-cells. Past Fusion Nuclear Science Facility (FNSF) preconceptual studies have led to hot cell dimensions of an unbelievable size, likely costing tens of billions of dollars. Already at The Way (previously International Thermonuclear Experimental Reactor, ITER), hot-cells have become cost-prohibitive, demanding redesigns of the ITER first wall to reduce the toxic rad-waste/inventory. In this in-situ PFC repair project, a concept for a long-life, maintainable first wall module concept is developed and tested. This first wall concept relies on innovative remote handling to repair the first wall modules in-situ, avoiding costly refurbishments outside of the tokamak vessel. This approach was highlighted in the Fusion Energy Sciences Advisory Committee (FESAC) report on Transformative Enabling Capabilities for Efficient Advance Toward Fusion Energy. In general, the damage of the first wall armor is due to particle and radiation exposures. Load conditions vary from one fusion reactor design to another. In tokamaks, first wall Plasma Facing Components (PFCs) are exposed to far-Scrape-Off-Layer plasma fluxes, electromagnetic radiation, energetic CX neutrals, and potentially runaway electron beams. Protecting the first wall to the worst-case load conditions would require the design of a very thick first wall armor. Transient heat and particle fluxes due to disruptions or edge localized modes can lead to excessive heat loads resulting potentially in melting PFCs down to the cooling channel. Catastrophic events like these need to be avoided by appropriate disruption mitigation systems. However, failure of these systems will still put a first wall at an unacceptable risk. Hence, a first wall design needs to accommodate the occasional transient heat loads by introducing sacrificial limiters, which will absorb these transients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Continuity of reaction kinetics across the pressure and materials gaps in CO oxidation on FeO–Pt interfaces

Translating atomic-scale insights from surface science studies of model catalysts to practical powder catalysts remains a persistent challenge in heterogeneous catalysis. Here, in this study, we demonstrate mechanistic continuity across the pressure and materials gaps during CO oxidation at the FeO-Pt interface using in situ microscopy, spectroscopy and computational modelling. Under reaction conditions, coordinatively unsaturated Fe (Fe cus ) sites at the interface enable selective O 2 activation on CO-saturated surfaces, circumventing the CO-poisoning limitation of platinum-group metals. We identify parallel reaction pathways involving the *O 2 -*CO intermediate. Remarkably, activation energies remain consistent at 12-15 kJ mol −1 (0.12-0.16 eV) from ultrahigh vacuum to atmospheric pressures and from FeO/Pt(111) model catalysts to FeO/Pt powder catalysts, validating mechanistic insights derived from surface science studies. Our findings show an example of bridging the long-standing divide between model and practical catalyst systems, establishing an effective approach to capture catalytic behaviours under operational conditions and advancing mechanism-driven catalyst design.

03 NATURAL GAS↗

DOE OSTI2025

Studying 𝜋 + ⁢𝜋 − photoproduction beyond Pomeron exchange

Forward photoproduction of 𝜋 + ⁢𝜋 − pairs with invariant mass of the order of 𝑚 𝜌 ∼770 MeV is traditionally attributed to Pomeron exchange. Based on a detailed analysis of the CEBAF Large Acceptance Spectrometer photoproduction data collected at photon energies below 4 GeV, it is shown from a study of the angular moments that the dynamics of two-pion photoproduction for |𝑡| ≳ 0.5 GeV 2 cannot be explained by Pomeron exchange alone. This motivates the development of a new theoretical model of two-pion photoproduction which incorporates both two-pion and pion-nucleon resonant contributions. After fitting free parameters, the model provides an excellent description of the low moments of the angular distribution measured at CLAS and enables an assessment of the relative contributions of particular production mechanisms and an interpretation of the various features of the data in terms of these mechanisms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2010

NASA Self-Assessment of Space Radiation Research

Space exploration involves unavoidable exposures to high-energy galactic cosmic rays whose penetration power and associated secondary radiation makes radiation shielding ineffective and cost prohibitive. NASA recognizing the possible health dangers from cosmic rays notified the U.S. Congress as early as 1959 of the need for a dedicated heavy ion accelerator to study the largely unknown biological effects of galactic cosmic rays on astronauts. Information and scientific tools to study radiation health effects expanded over the new decades as NASA exploration programs to the moon and preparations for Mars exploration were carried out. In the 1970 s through the early 1990 s a more than 3-fold increase over earlier estimates of fatal cancer risks from gamma-rays, and new knowledge of the biological dangers of high LET radiation were obtained. Other research has increased concern for degenerative risks to the central nervous system and other tissues at lower doses compared to earlier estimates. In 1996 a review by the National Academy of Sciences Space Science Board re-iterated the need for a dedicated ground-based accelerator facility capable of providing up to 2000 research hours per year to reduce uncertainties in risks projections and develop effective mitigation measures. In 1998 NASA appropriated funds for construction of a dedicated research facility and the NASA Space Radiation Laboratory (NSRL) opened for research in October of 2003. This year marks the 8th year of NSRL research were about 1000 research hours per year have been utilized. In anticipation of the approaching ten year milestone, funded investigators and selected others are invited to participate in a critical self-assessment of NSRL research progress towards NASA s goals in space radiation research. A Blue and Red Team Assessment format has been integrated into meeting posters and special plenary sessions to allow for a critical debate on the progress of the research and major gaps areas. Blue teams will highlight progress and important new knowledge gained. Red teams will challenge the Blue teams on proposed highlights and point to Gaps not considered. We will review the current space radiation Risks and Gaps under investigation at NASA, critical data sets and research highlights anticipated, and possible goals for future research at NSRL.

Cucinotta, Francis A.↗

DOE OSTI2025

Multimode turbulent flow measurements using magnetic resonance imaging- and laser-based techniques and computational fluid dynamics simulations

We studied the flow field characteristics of a turbulent flow over a regularized cube array with a perpendicular injection flow through the floor between the second and third cubical elements, representing the complex flow interactions of a 3D jet and the wake flows behind cubical obstacles. Four different experimental measurements were performed: two magnetic resonance imaging-based measurements for three-dimensional three-component velocity (MRV) and concentration (MRC) and two laser-based techniques, particle image velocimetry (PIV) and planar laser-induced fluorescence (PLIF), for two-dimensional two-component velocity and concentration measurement, respectively. The mainstream Reynolds number is Re = 15 000⁠, based on the primary inlet velocity U m and channel height D H ⁠, whereas the injector Reynolds number is Re j = 3400⁠, based on the injector velocity U j and the injector's exit width D j ⁠. Numerical simulations were performed for the studied flow configuration of turbulent flow over a regularized cube array using Reynolds-averaged Navier–Stokes (RANS) and large-eddy simulation (LES) approaches. Results obtained from experimental measurements—including MRV, MRC, PIV, and PLIF—as well as RANS and LES simulations are discussed and compared along several horizontal and vertical planes of the studied configuration. In addition, 3D turbulent flow structures, such as leading-edge vortex, horseshoe vortex, and jet shear-layer vortex, and the isosurfaces of scalar concentration successfully revealed by MRV and MRC techniques were found to be in very good agreement with those 3D features extracted from RANS and LES simulations. In conclusion, the high-resolution experimental and numerical database obtained from this study could be useful for validation and verification of numerical codes.

Computational fluid dynamics↗

DOE OSTI2025

The Emergence and Promise of Functional Chemogeography of Organic Matter

Organisms in ecosystems continuously release a myriad of organic matter molecules that undergo microbial and abiotic transformation, processes that critically influence carbon storage and climate feedbacks. Yet, a systematic understanding of what determines the transformation and persistence of organic matter across spatiotemporal scales remains elusive. We propose an emerging framework, termed “functional chemogeography,” to understand transformation and persistence of organic matter based on the chemical traits of molecules. This framework extends beyond a sole focus on intrinsic traits, which remain relatively constant across spatiotemporal scales, to emphasize extrinsic traits such as biochemical transformations and environmental responses, which vary spatiotemporally and are shaped by both intrinsic traits and the environment. When upscaled to the assemblage level using functional diversity indices, these extrinsic traits reveal a significant, and in some cases superior, capacity than intrinsic traits to explain biogeochemical processes, as demonstrated through a case study of dissolved organic matter in China's lakes. In conclusion, by integrating trait-based perspectives into predictive models, this framework helps bridge chemical complexity with ecosystem biogeochemistry, thereby advancing our ability to predict the fate of global organic carbon under environmental change.

chemical traits↗

DOE OSTI2025

Polarization Switching on the Open Surfaces of the Wurtzite Ferroelectric Nitrides: Ferroelectric Subsystems and Electrochemical Reactivity

Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is associated with the change of the effective polarity at the surfaces and interfaces from N‐to‐M terminated, suggesting strong coupling between ferroelectric and chemical phenomena. Phenomenologically, macroscopic studies demonstrate the presence of complex time dependent phenomena including wake‐up. Here, in this study, the polarization switching using the multidimensional high‐resolution piezoresponse force microscopy (PFM) and spectroscopy is explored, detecting both the evolution of induced ferroelectric domain, electromechanical response, and surface deformation during first‐order reversal curve measurements. The presence of two weakly coupled ferroelectric subsystems are demonstrated and the bias‐induced electrochemical reactivity. The observed behaviors are very similar to the recent studies of other wurtzite system but additionally include electrochemical reactivity, suggesting the universality of these behaviors for the wurtzite binary ferroelectrics. These studies suggest potential of high‐resolution multimodal PFM spectroscopies to resolve complex coupled polarization dynamics in materials. Furthermore, these PFM based studies are fully consistent with the recent electron microscopy observations of the shark‐teeth like ferroelectric domains in nitrides. Hence, it is believed that these studies establish the universal phenomenological picture of polarization switching in binary wurtzite.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The Detection and Attribution Model Intercomparison Project (DAMIP v2.0) contribution to CMIP7

The first version of the Detection and Attribution Model Intercomparison Project (DAMIP v1.0) coordinated key simulations exploring the role of individual forcings in past, current and future climate as part of the Coupled Model Intercomparison Project, Phase 6 (CMIP6). The simulations have been used extensively in the literature for detection and attribution of long-term changes, constraining projections of climate change, attributing extreme events and understanding drivers of past and future simulated climate changes. Attribution studies using DAMIP v1.0 simulations underpinned prominent assessments of human-induced warming in the Intergovernmental Panel on Climate Change (IPCC) Sixth Assessment Report. Here, we describe the set of DAMIP v2.0 simulations, proposed for the next phase of CMIP, CMIP7. Detection and attribution studies rely on pre-industrial control simulations and historical simulations, which will be part of the Diagnostic, Evaluation and Characterization of Klima (DECK) set of simulations for CMIP7. In addition, we identify the three highest-priority single-forcing experiments for CMIP7 to be run as “Assessment Fast Track” simulations in support of the Seventh Assessment Report of the IPCC: simulations with natural forcings only, anthropogenic well-mixed greenhouse gases only and anthropogenic aerosols only. Beyond this, the DAMIP v2.0 experimental design includes full-column ozone-only simulations and land-use-only simulations, such that the set of individual forcing experiments, when these are considered together, represents the full set of historical forcings. While concentration-driven simulations are prioritised for attribution, emissions-driven versions of the DAMIP experiments are also proposed to support understanding of the influence of carbon-cycle feedbacks on the simulated responses to individual forcings.

Gillett, Nathan P. [Environment and Climate Change↗

DOE OSTI2026

Improved nuclear-structure corrections to the hyperfine splitting of electronic and muonic deuterium

We calculate the nuclear-structure correction to the hyperfine splitting in both electronic and muonic deuterium using interactions from chiral effective field theory. We explore the sensitivity to different parameterizations of the nucleon-nucleon force, study the convergence pattern in the order-by-order chiral expansion, and estimate remaining uncertainties. Our results are consistent with earlier calculations from pionless effective field theory, offering new insights for a robust uncertainty quantification. Thanks to the order-of-magnitude reduction in uncertainty achieved with chiral effective field theory, the two-photon exchange contribution in electronic deuterium agrees with experimental extractions within 0.5σ, in contrast to the 2.6σ discrepancy observed in muonic deuterium. This study lays the groundwork for extending TPE calculations to HFS in heavier atomic systems.

Chiral effective field theory↗

DOE OSTI2025

Combining geometric-optical and spectral invariants theories for modeling canopy fluorescence anisotropy

The spectral invariants theory ( p -theory) has received much attention in the field of quantitative remote sensing over the past few decades and has been adopted for modeling of canopy solar-induced chlorophyll fluorescence (SIF). However, the spectral invariant properties (SIP) in simple analytical formulae have not been applied for modeling canopy fluorescence anisotropy primarily because they are parameterized in terms of leaf total scattering, which precludes the differentiation between forward and backward leaf SIF emissions. In this study, we have developed the canopy-SIP SIF model by combining geometric-optical (GO) theory to account for asymmetric leaf SIF forward and backward emissions at the first-order scattering and by modeling multiple scattering based on the p-theory, thus avoiding the dependence on radiative transfer models. The applicability of the model simulations especially over 3D heterogeneous canopies was improved by incorporating canopy structure through multi-angular clumping index, and by modeling single scattering from the four components of the scene in view according to the GO approach. The results show good consistency with both the state-of-the-art SIF models and multi-angular field SIF observations over grass and chickpea canopies. Further, the coefficient of determination (R²) between the simulated SIF and field measurements was 0.75 (red) and 0.74 (far-red) for chickpea, and 0.65 (both red and far-red) for grass. The average relative error was approximately 3% for 1D homogeneous scenes when comparing the canopy-SIP SIF model simulations to the SCOPE model simulations, and around 4% for the 3D heterogeneous scene when comparing to the LESS model simulations. The results indicate that the proposed approach for separating asymmetric leaf SIF emissions is a robust way to keep a balance between satisfactory simulation accuracy and efficiency. Model simulations suggest that neglecting the leaf SIF asymmetry can lead to an underestimation of canopy red SIF by 6.3% to 42.6% for various leaf biochemical and canopy structural parameters. This study presents a simple but efficient analytical approach for canopy fluorescence modeling, with potential for large-scale canopy fluorescence simulations.

3D heterogeneous structure↗

DOE OSTI2025

The short-term comprehensive impact of the phase-out of global coal combustion on air pollution and climate change

With the continuous intensification of global warming, the reduction and ultimate phase-out of coal combustion is an inevitable trend in the future global energy transformation. This study comprehensively analyzed the impact of phasing out coal combustion on global emissions and concentrations of air pollutants, radiative fluxes, meteorology and climate using Community Earth System Model 2 (CESM2). The results indicate that after the global phase-out of coal combustion, there is a marked decrease in the concentrations of sulfur dioxide (SO 2 ), nitrogen oxides (NO x ) and fine particulate matter (PM 2.5 ), with some regions experiencing a reduction of exceeding 50%. There is no significant change in global ozone (O 3 ) concentration. There are decreasing AOD and positive radiative fluxes globally in the short term, though the cloud contributes minor negative radiative fluxes. The global air temperature may increase by approximately (0.02 ± 0.15) °C on average with regional and seasonal variations, and the precipitation may potentially increase by approximately (2.7 ± 40.6) mm yr −1 globally and over 20% in equatorial regions in the short term. But combined with the decreasing trend of cloud water content in the Northern Hemisphere, it indicates a potential increase in the extremity of precipitation events. In conclusion, this study provides references for global control of air pollution, mitigation strategies of climate change, and transformation of energy structures under the objective of “carbon neutrality”, such as focusing on the negative climate impacts of exacerbating regional warming and increasing extreme precipitation resulting from the rapid reduction of aerosols in the short term.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

DESI DR2 results. I. Baryon acoustic oscillations from the Lyman alpha forest

We present the baryon acoustic oscillation (BAO) measurements with the Lyman-𝛼 (Ly⁢𝛼) forest from the second data release (DR2) of the Dark Energy Spectroscopic Instrument (DESI) survey. Our BAO measurements include both the autocorrelation of the Ly⁢𝛼 forest absorption observed in the spectra of high-redshift quasars and the cross-correlation of the absorption with the quasar positions. The total sample size is approximately a factor of 2 larger than the DR1 dataset, with forest measurements in over 820,000 quasar spectra and the positions of over 1.2 million quasars. We describe several significant improvements to our analysis in this paper, and two supporting papers describe improvements to the synthetic datasets that we use for validation and how we identify damped Ly⁢𝛼 absorbers. Our main result is that we have measured the BAO scale with a statistical precision of 1.1% along and 1.3% transverse to the line of sight, for a combined precision of 0.65% on the isotropic BAO scale at 𝑧 eff =2.33. This excellent precision, combined with recent theoretical studies of the BAO shift due to nonlinear growth, motivated us to include a systematic error term in Ly⁢𝛼 BAO analysis for the first time. We measure the ratios 𝐷 𝐻 ⁡(𝑧 eff )/𝑟 𝑑 = 8.632 ± 0.098 ± 0.026 and 𝐷 𝑀 ⁡(𝑧 eff )/𝑟 𝑑 = 38.99 ± 0.52 ± 0.12, where 𝐷 𝐻 = 𝑐/𝐻⁡(𝑧) is the Hubble distance, 𝐷 𝑀 is the transverse comoving distance, 𝑟 𝑑 is the sound horizon at the drag epoch, and we quote both the statistical and the theoretical systematic uncertainty. The companion paper presents the BAO measurements at lower redshifts from the same dataset and the cosmological interpretation.

baryon acoustic oscillations↗

DOE OSTI2025

Boosting Hydrogenation of CO 2 Using Cationic Cu Atomically Dispersed on 2D γ‐Al 2 O 3 Nanosheets

The continuous development of novel catalytic approaches is crucial for advancing efficient CO 2 hydrogenation processes. Drawing inspiration from single-atom catalysis and 2D materials, we designed a new 2D single-atom catalyst with excellent thermal stability by thermally treating Cu-adsorbed γ-AlOOH nanosheets, which yielded a Cu/γ-Al 2 O 3 catalyst with high activity in the hydrogenation of CO 2 -yielding methanol (CH 3 OH), dimethyl ether (DME), and CO as products. The active Cu sites are monodispersed and highly stable due to their cationic oxidation state and their substitution for pentacoordinated aluminum (Al P ) sites on particle surfaces. This study demonstrates an efficient approach for achieving a high CO 2 hydrogenation rate (30.45 mol mol −1 h −1 ) using a catalyst system that lacks metallic Cu centers, traditionally considered essential for H₂ dissociation, and employs what was previously thought to be an inert metal oxide (γ-Al 2 O 3 ) for CO and CH 3 OH production. Ongoing mechanistic studies aim to elucidate the synergy between cationic Cu single atoms and γ-Al 2 O 3 , a Lewis acid support, in facilitating hydrogen (H 2 ) activation and methanol formation.

2D catalyst↗

DOE OSTI2025

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗