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At least 451 records · Page 25

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DOE OSTI2023

Energy-Efficient and Water-Saving Sorbent Regeneration at Near Room Temperature for Direct Air Capture

Here this study reports energy-efficient and water-saving microwave-accelerated regeneration of sorbent (MARS) for dilute carbon capture from the ambient air. The experimental studies indicated that the CO 2 desorption rate from the chemisorbents increased with microwave output under near-isothermal conditions at near room temperature. The reduced activation energy of MARS, i.e., 20–28 kJ/mol, indicated enhanced CO 2 desorption kinetics by microwave-induced rotational–vibrational (rovibrational) coupling transitions, primarily due to the highly polarized feature of the carbamate (CO 2 -PEI). The instant and selective delivery of microwave energy to the targeted polarized C–N bonds at room temperature is particularly advantageous for energy-efficient direct air capture. The experimental results also demonstrated a good working capacity of 0.6–1.4 mmol of CO 2 /g and a promising rapid MARS-DAC process with microwave swing. As it does not require steam regeneration and heat exchanger, a simple MARS process is attractive for CO 2 capture in water-stressed regions.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Room-temperature reduction of NO 2 in a Li-NO 2 battery: a proof of concept

Although considerable effort has been devoted to purifying nitrogen oxides (NO x ), it is still challenging to effectively reduce NO x , at room temperature and ambient pressure without catalysts. In this study, as a proof-of-concept, we have for the first time demonstrated the room-temperature reduction of nitrogen dioxide (NO 2 ) using a rechargeable lithium-nitrogen dioxide (Li-NO 2 ) battery. We report the battery shows a capacity of 884 mAh g -1 at 50 mA g -1 (an actual energy density of 666 Wh kg -1 ) and a promising electrochemical Faraday efficiency (FE) of 67%. The unique properties of Li-NO 2 rechargeable batteries not only provide a way to reduce and recycle NO 2 but also highlight the potential of oxidative air pollutants as energy sources for next-generation electrochemical energy storage (EES) systems.

25 ENERGY STORAGE↗

DOE OSTI2023

Room-temperature structural studies of SARS-CoV-2 protein NendoU with an X-ray free-electron laser

NendoU from SARS-CoV-2 is responsible for the virus’s ability to evade the innate immune system by cleaving the polyuridine leader sequence of antisense viral RNA. Here we report the room-temperature structure of NendoU, solved by serial femtosecond crystallography at an X-ray free-electron laser to 2.6 Å resolution. The room-temperature structure provides insight into the flexibility, dynamics, and other intrinsic properties of NendoU, with indications that the enzyme functions as an allosteric switch. Functional studies examining cleavage specificity in solution and in crystals support the uridine-purine cleavage preference, and we demonstrate that enzyme activity is fully maintained in crystal form. Optimizing the purification of NendoU and identifying suitable crystallization conditions set the benchmark for future time-resolved serial femtosecond crystallography studies. This could advance the design of antivirals with higher efficacy in treating coronaviral infections, since drugs that block allosteric conformational changes are less prone to drug resistance.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Room temperature decomposition of dimethyl methylphosphonate on cuprous oxide yields atomic phosphorus

Organophosphorus compounds have a wide range of reactivity depending on the coordination and oxidation state of the P atom. Due to their toxicity, certain organophosphonates are used as pesticides, herbicides, and, notoriously, as chemical nerve agents. The organophosphonate decomposition mechanism depends strongly on the substrate material, which motivates careful analysis of a range of potential materials for decontamination and sensing applications. Here, we present a study of the decomposition of dimethyl methylphosphonate (DMMP), a simulant molecule for the nerve agent sarin, on polycrystalline cuprous oxide surfaces (Cu 2 O). We use ambient pressure X-ray photoelectron spectroscopy (APXPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy to monitor the pressure-dependent surface chemistry during exposure to DMMP vapor. At room temperature, we observe extensive degradation of DMMP, which includes the formation of reduced P products on the sample surface. We identify five unique P-containing species in the P 2p APXPS spectra, including atomic P and a surface-bound phosphinate [O=PH(OCH 3 )Osingle bondCu]. Here we propose a DMMP decomposition pathway whereby accumulation of this phosphinate species leads to an autocatalytic reaction on the Cu 2 O surface which yields reduced P species. After DMMP exposure, heating the Cu 2 O sample to 265°C leads to complete removal of all carbonaceous species and accumulation of a phosphate layer with stoichiometry similar to P 2 O 5 . These results introduce a new mechanism of room-temperature DMMP decomposition on metal oxides, which could be leveraged for the design of tailored metal oxide materials for catalyzing organophosphonate decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Accelerating room air conditioner efficiency in India: Grid, economic, and policy implications through 2035

India is poised for a rapid surge in space cooling demand, driven by rising incomes, urbanization, and intensifying heat. Between 2025 and 2035, the country is expected to add 130–150 million new room air conditioners (ACs). If Minimum Energy Performance Standards (MEPS) continue to improve at the historical rate of 2–3 % annually, room ACs alone could contribute over 180 GW to peak electricity demand by 2035-nearly 30 % of the projected national total. This study evaluates the impact of an accelerated MEPS trajectory, proposing to raise the 1-star threshold to ISEER 5.0 by 2027, ISEER 6.3 by 2030, and ISEER 7.4 by 2033. Drawing on engineering cost analysis, stock turnover modeling, and retail pricing data, we find that this pathway could reduce peak demand by over 60 GW, save 118 TWh of electricity annually, avoid 49 MtCO₂ of electricity-related emissions per year, avert ₹7.5 trillion (∼US$85 billion) in power system investments, and yield ₹0.7–2.3 trillion (∼US$8–26 billion) in net consumer savings by 2035. Contrary to affordability concerns, empirical trends show that higher efficiency does not increase AC prices. These results highlight the value of ambitious MEPS as a cost-effective strategy for improving grid reliability, reducing emissions, and advancing consumer welfare in emerging economies.

Abhyankar, Nikit↗

DOE OSTI2023

Understanding the reversible electrodeposition of aluminum in low-cost room-temperature molten salts

Aluminum is the most earth-abundant metal, trivalent, and inert in ambient air; it also has a density approximately five times that of lithium at room temperature, making it attractive for cost-effective, long-duration storage in batteries. Here, we investigate structural requirements and physicochemical and transport properties of ionic liquid (IL) electrolytes thought to enable high reversibility of Al battery anodes. We find that intentionally designed, low-cost IL analogs, including ammonium-based molten salts, offer comparable Al anode reversibility to state-of-the-art imidazolium-based IL melts. A critical ratio of solvated Al-ion species is required to balance the effects of Lewis acidity needed to continuously etch native Al 2 O 3 and form a stable solid electrolyte interphase on Al. Our findings open new opportunities for developing simple, cost-effective, room-temperature Al batteries that enable long-duration electrical energy storage.

25 ENERGY STORAGE↗

DOE OSTI2017

The Conformational Flexibility of the Acyltransferase from the Disorazole Polyketide Synthase Is Revealed by an X-ray Free-Electron Laser Using a Room-Temperature Sample Delivery Method for Serial Crystallography

The crystal structure of the trans-acyltransferase (AT) from the disorazole polyketide synthase (PKS) was determined at room temperature to a resolution of 2.5 Å using a new method for sample delivery directly into an X-ray free-electron laser. A novel sample extractor efficiently delivered limited quantities of microcrystals directly from the native crystallization solution into the X-ray beam at room temperature. The AT structure revealed important catalytic features of this core PKS enzyme, including the occurrence of conformational changes around the active site. The implications of these conformational changes on polyketide synthase reaction dynamics are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Room-Temperature Synthesis of Two-Dimensional Metal–Organic Frameworks with Controllable Size and Functionality for Enhanced CO 2 Sorption

Here, two-dimensional (2D) metal-organic frameworks (MOFs), as a newly emerged member of 2D materials, have gained extensive attention due to their great potential in gas separation, sensing, and catalysis. However, it is still challenging to synthesize 2D MOFs with controllable size and functionalities using direct and scalable approaches at mild conditions (e.g., room temperature). Herein, we demonstrated onestep, room-temperature synthesis of a series of 2D MOFs based on Cu(II) paddle-wheel units, where the intrinsically anisotropic building blocks led to the anisotropic growth of 2D MOF nanoparticles, and the pillared structure led to high surface areas. The size of 2D MOFs can be adjusted by using a DMF/H 2 O mixed solvent. The thinnest particles were around 3 nm, and the highest aspect ratio was up to 200. The functionalization of 2D MOFs was also achieved by selecting ligands with desired functional groups. The gas sorption results revealed that amino and nitro-functionalized 2D MOFs showed higher CO 2 sorption selectivity over CH 4 and N 2 , suggesting these materials can be further applied in natural gas sweetening (CO 2 /CH 4 separation) and carbon capture from flue gas (CO 2 /N 2 separation).

03 NATURAL GAS↗

DOE OSTI2022

Intercalation of Ca into a Highly Defective Manganese Oxide at Room Temperature

The utilization of oxide frameworks as intercalation cathodes for non-aqueous Ca-ion batteries potentially unlocks a new energy storage system that delivers high energy density. However, the slow kinetics of Ca 2+ in oxide electrodes strongly handicaps their activity and reversibility at room temperature. Here, nanocrystals of layered MnO x containing a high concentration of atomic defects and lattice water are shown to have remarkable electrochemical activity towards Ca 2+ , amounting to a capacity of ~130 mAh/g at room temperature. Multimodal characterization revealed the notable degree of intercalation by probing the structural, compositional and redox changes undertaken by the defective MnO x nanocrystals. The results suggest that the existence of atomic defects and lattice water played a role in improving Ca 2+ diffusivity in the oxide. These outcomes reaffirm the prospects for functional Ca-ion batteries using oxide cathodes under moderate conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Spectroscopic and Computational Investigation of Room-Temperature Decomposition of a Chemical Warfare Agent Simulant on Polycrystalline Cupric Oxide

Certain organophosphorus molecules are infamous due to their use as highly toxic nerve agents. The filtration materials currently in common use for protection against chemical warfare agents were designed before organophosphorus compounds were used as chemical weapons. A better understanding of the surface chemistry between simulant molecules and the individual filtration-material components is a critical precursor to the development of more effective materials for filtration, destruction, decontamination, and/or sensing of nerve agents. Here in this paper, we report on the surface adsorption and reactions of a sarin simulant molecule, dimethyl methylphosphonate (DMMP), with cupric oxide surfaces. In situ ambient pressure X-ray photoelectron and infrared spectroscopies are coupled with density functional calculations to propose mechanisms for DMMP decomposition on CuO. We find extensive room temperature decomposition of DMMP on CuO, with the majority of decomposition fragments bound to the CuO surface. We observe breaking of PO-CH 3 , P-OCH 3 , and P-CH 3 bonds at room temperature. On the basis of these results, we identify specific DMMP decomposition mechanisms not seen on other metal oxides. Participation of lattice oxygen in the decomposition mechanism leads to significant changes in chemical and electronic surface environment, which are manifest in the spectroscopic and computational data. This study establishes a computational baseline for the study of highly toxic organophosphorous compounds on metal oxide surfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Spin-Glass-like State and Reversible Room-Temperature Magnetocaloric Effect in Double Distorted Perovskites Nd(Cu 3– x Mn x )Mn 4 O 12

The preparation, complex magnetic properties and room-temperature magnetocaloric effect in Nd(Cu 3–x Mn x )Mn 4 O 12 with cation distribution (Nd 3+ ) A (Cu 3–x 2+x Mn x 3+ ) A' (Mn 1+x 3+ Mn 3–x 4+ ) B O 12 2– (x = 1 and 1.5) have been reported. Both compounds show a sharp paramagnetic-ferromagnetic (FM) transition at T C of 300 and 280 K, respectively. The substitution of Cu by Mn at the A' site induces the emergence of a spin glass state below ≈63 K for x = 1 and ≈72 K for x = 1.5 compound. Another antiferromagnetic-like magnetic transition is also observed in both compounds at 23 and 28 K, respectively, which is discussed as the antiferromagnetic coupling between Nd 3+ at the A' site and (Mn 3+ /Mn 4+ ) at the B site. These two compounds exhibit room-temperature magnetocaloric effect. For a small field of 2 T, the maximum magnetic entropy changes –ΔS M are 1.5 J/kg K at 300 K and 1.4 J/kg K at 280 K, respectively. Furthermore, the –ΔS M (T) curves show an asymmetric distribution, resulting in high refrigerant capacity values for both compounds. We further demonstrate the distinct roles of the A'- and B-site spins on the magnetic properties and the origin of the spin-glass-like state in double distorted perovskites Ln(Cu 3–x Mn x )Mn 4 O 12 family of compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Solvation Properties of Silver and Copper Ions in a Room Temperature Ionic Liquid: A First-Principles Study

Understanding the behavior of metal ions in room temperature ionic liquids (ILs) is essential for predicting and optimizing performance for technologies like metal electrodeposition; however, many mechanistic details remain enigmatic, including the solvation properties of the ions in ILs and how they are governed by the intrinsic interaction between the ions and the liquid species. Here, we utilize first-principles molecular dynamics simulations to unravel and compare the key structural properties of Ag + and Cu + ions in a common room temperature IL, 1-ethyl-3-methylimidazolium trifluoromethanesulfonate. We find that, when compared to Cu + , the larger Ag + shows a more disordered and flexible solvation structure with a more frequent exchange of the IL species between its solvation shells. In addition, our simulations reveal an interesting analog in the solvation behavior of the ions in the IL and aqueous environments, particularly in the effect of the ion electronic structures on their solvation properties. As a result, this work provides fundamental understanding of the intrinsic properties of the metal ions in the IL, while offering mechanistic understanding and strategy for future selection of ILs for metal electrodeposition processes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Readout of Oriented Triplet Excitons in Linear Acenes via Room-Temperature Electrically Detected Magnetic Resonance

In this study, optically generated molecular spin centers offer an attractive platform for room-temperature spintronic and quantum applications. The linear acene family of molecules are especially good candidates due to their efficient generation of highly polarized triplet excitons via singlet fission. However, the direct detection and manipulation of these spin centers in thin films via the electrical means desirable for ultimate microelectronic devices has proven challenging. In particular, highly oriented triplet features have previously been detected in crystalline anthracene but longer acenes reveal only doublet features in Electrically-Detected Magnetic Resonance (EDMR). In this work we present EDMR spectra of highly oriented triplet excitons in pentacene for the first time, using a host-guest style device made of tetracene and pentacene. The guest acts as an energetic trap site, permitting the isolation and detection of molecular triplets at room temperature. Modeling of these results shows that the observed resonance features correspond to triplet sublevel transitions on isolated pentacene guest molecules. Rotation of the applied field confirms the tendency of the linear acenes to self-orient with the longest molecular axis perpendicular to the device substrate. Lastly, we find the disappearance of resonant triplet features in the neat acenes is not primarily due to the effects of exciton delocalization, but a broader mechanism of spin relaxation primarily influenced by exciton diffusivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Room-Temperature Coherent Optical Phonon in 2D Electronic Spectra of CH 3 NH 3 PbI 3 Perovskite as a Possible Cooling Bottleneck

A hot phonon bottleneck may be responsible for slow hot carrier cooling in methylammonium lead iodide hybrid perovskite, creating the potential for more efficient hot carrier photovoltaics. In room-temperature 2D electronic spectra near the band edge, we observe in this paper amplitude oscillations due to a remarkably long lived 0.9 THz coherent phonon population at room temperature. This phonon (or set of phonons) is assigned to angular distortions of the Pb–I lattice, not coupled to cation rotations. The strong coupling between the electronic transition and the 0.9 THz mode(s), together with relative isolation from other phonon modes, makes it likely to cause a phonon bottleneck. Finally, the pump frequency resolution of the 2D spectra also enables independent observation of photoinduced absorptions and bleaches independently and confirms that features due to band gap renormalization are longer-lived than in transient absorption spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Revealing Insights into Li x FePO 4 Nanocrystals with Magnetic Order at Room Temperature Resulting in Trapping of Li Ions

A systematic report on the structures, magnetic properties, and electrochemical performance of Li x FePO 4 was carried out. Interestingly, it was discovered that the magnetic phase transition temperature is around 295 K in Li x FePO 4 (x ≤ 0.12) nanocrystals, which is higher than that of LiFePO 4 (T N = 51(1) K) and FePO 4 (TN = 114(1) K) phases. The origin of magnetic order around room temperature (RT) in LixFePO 4 (x ≤ 0.12) is proposed to be due to both Fe 2+ –Fe 3+ superexchange and the broken local symmetries induced by Fe 2+ –Li + antisite defects. Ab initio calculations were adopted to calculate the total energy change of the ferromagnetic state and antiferromagnetic state (ΔE) to qualitatively estimate T N and proved the existence of the magnetic order around room temperature. Due to the strong Lorentz force in RT magnetic domains, Li ions will be trapped and form sub-10 nm solid solution domains of Li 0+δ FePO 4 , which have a direct relationship with electrochemical performance during (de)lithiation procedures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Room-Temperature Ferroelectric Epitaxial Nanowire Arrays with Photoluminescence

The development of large-scale, high-quality ferroelectric semiconductor nanowire arrays with interesting light-emitting properties can address limitations in traditional wide-bandgap ferroelectrics, thus serving as building blocks for innovative device architectures and next-generation high-density optoelectronics. Here, we investigate the optical properties of ferroelectric CsGeX 3 (X = Br, I) halide perovskite nanowires that are epitaxially grown on muscovite mica substrates by vapor phase deposition. Detailed structural characterizations reveal an incommensurate heteroepitaxial relationship with the mica substrate. Furthermore, photoluminescence that can be tuned from yellow-green to red emissions by varying the halide composition demonstrates that these nanowire networks can serve as platforms for future optoelectronic applications. In addition, the room-temperature ferroelectricity and ferroelectric domain structures of these nanowires are characterized using second harmonic generation (SHG) polarimetry. Finally, the combination of room-temperature ferroelectricity with photoluminescence in these nanowire arrays unlocks new avenues for the design of novel multifunctional materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

CuInP 2 S 6 Room Temperature Layered Ferroelectric

In this paper, we explore ferroelectric properties of cleaved 2-D flakes of copper indium thiophosphate, CuInP 2 S 6 (CITP), and probe size effects along with limits of ferroelectric phase stability, by ambient and ultra high vacuum scanning probe microscopy. CITP belongs to the only material family known to display ferroelectric polarization in a van der Waals, layered crystal at room temperature and above. Our measurements directly reveal stable, ferroelectric polarization as evidenced by domain structures, switchable polarization, and hysteresis loops. We found that at room temperature the domain structure of flakes thicker than 100 nm is similar to the cleaved bulk surfaces, whereas below 50 nm polarization disappears. We ascribe this behavior to a well-known instability of polarization due to depolarization field. Furthermore, polarization switching at high bias is also associated with ionic mobility, as evidenced both by macroscopic measurements and by formation of surface damage under the tip at a bias of 4 V—likely due to copper reduction. Mobile Cu ions may therefore also contribute to internal screening mechanisms. Finally, the existence of stable polarization in a van-der-Waals crystal naturally points toward new strategies for ultimate scaling of polar materials, quasi-2D, and single-layer materials with advanced and nonlinear dielectric properties that are presently not found in any members of the growing “graphene family”.

2D crystals↗

DOE OSTI2016

Room-Temperature Creation and Spin–Orbit Torque Manipulation of Skyrmions in Thin Films with Engineered Asymmetry

Magnetic skyrmions, which are topologically protected spin textures, are promising candidates for ultralow-energy and ultrahigh-density magnetic data storage and computing applications. To date, most experiments on skyrmions have been carried out at low temperatures. The choice of available materials is limited, and there is a lack of electrical means to control skyrmions in devices. In this work, we demonstrate a new method for creating a stable skyrmion bubble phase in the CoFeB–MgO material system at room temperature, by engineering the interfacial perpendicular magnetic anisotropy of the ferromagnetic layer. Importantly, we also demonstrate that artificially engineered symmetry breaking gives rise to a force acting on the skyrmions, in addition to the current-induced spin–orbit torque, which can be used to drive their motion. This room-temperature creation and manipulation of skyrmions offers new possibilities to engineer skyrmionic devices. The results bring skyrmionic memory and logic concepts closer to realization in industrially relevant and manufacturable thin film material systems.

36 MATERIALS SCIENCE↗