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DOE OSTI2020

Nanotechnology for catalysis and solar energy conversion

This roadmap on Nanotechnology for Catalysis and Solar Energy Conversion focuses on the application of nanotechnology in addressing the current challenges of energy conversion: 'high efficiency, stability, safety, and the potential for low-cost/scalable manufacturing' to quote from the contributed article by Nathan Lewis. This roadmap focuses on solar-to-fuel conversion, solar water splitting, solar photovoltaics and bio-catalysis. It includes dye-sensitized solar cells (DSSCs), perovskite solar cells, and organic photovoltaics. Smart engineering of colloidal quantum materials and nanostructured electrodes will improve solar-to-fuel conversion efficiency, as described in the articles by Waiskopf and Banin and Meyer. Semiconductor nanoparticles will also improve solar energy conversion efficiency, as discussed by Boschloo et al in their article on DSSCs. Perovskite solar cells have advanced rapidly in recent years, including new ideas on 2D and 3D hybrid halide perovskites, as described by Spanopoulos et al 'Next generation' solar cells using multiple exciton generation (MEG) from hot carriers, described in the article by Nozik and Beard, could lead to remarkable improvement in photovoltaic efficiency by using quantization effects in semiconductor nanostructures (quantum dots, wires or wells). These challenges will not be met without simultaneous improvement in nanoscale characterization methods. Terahertz spectroscopy, discussed in the article by Milot et al is one example of a method that is overcoming the difficulties associated with nanoscale materials characterization by avoiding electrical contacts to nanoparticles, allowing characterization during device operation, and enabling characterization of a single nanoparticle. Besides experimental advances, computational science is also meeting the challenges of nanomaterials synthesis. The article by Kohlstedt and Schatz discusses the computational frameworks being used to predict structure–property relationships in materials and devices, including machine learning methods, with an emphasis on organic photovoltaics. The contribution by Megarity and Armstrong presents the 'electrochemical leaf' for improvements in electrochemistry and beyond. In addition, biohybrid approaches can take advantage of efficient and specific enzyme catalysts. These articles present the nanoscience and technology at the forefront of renewable energy development that will have significant benefits to society.

14 SOLAR ENERGY↗

DOE OSTI2013

Limits in late time conversion of cold dark matter into dark radiation

Structure formation creates high temperature and density regions in the Universe that allow the conversion of matter into more stable states, with a corresponding emission of relativistic matter and radiation. An example of such a mechanism is the supernova event, that releases relativistic neutrinos corresponding to 99% of the binding energy of remnant neutron star. We take this phenomena as a starting point for an assumption that similar processes could occur in the dark sector, where structure formation would generate a late time conversion of cold dark matter into a relativistic form of dark matter. We performed a phenomenological study about the limits of this conversion, where we assumed a transition profile that is a generalized version of the neutrino production in supernovae events. With this assumption, we obtained an interesting modification for the constraint over the cold dark matter density. We show that when comparing with the standard ΛCDM cosmology, there is no preference for conversion, although the best fit is within 1σ from the standard model best fit. The methodology and the results obtained qualify this conversion hypothesis, from the large scale structure point of view, as a viable and interesting model to be tested in the future with small scale data, and mitigate discrepancies between observations at this scale and the pure cold dark matter model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Fast neutrino flavor conversions near the supernova core with realistic flavor-dependent angular distributions

It has been recently pointed out that neutrino fluxes from a supernova can show substantial flavor conversions almost immediately above the core. Using linear stability analyses and numerical solutions of the fully nonlinear equations of motion, we perform a detailed study of these fast conversions , focussing on the region just above the supernova core. We carefully specify the instabilities for evolution in space or time, and find that neutrinos travelling towards the core make fast conversions more generic, i.e., possible for a wider range of flux ratios and angular asymmetries that produce a crossing between the zenith-angle spectra of ν {sub e} and ν-bar {sub e} . Using fluxes and angular distributions predicted by supernova simulations, we find that fast conversions can occur within tens of nanoseconds, only a few meters away from the putative neutrinospheres. If these fast flavor conversions indeed take place, they would have important implications for the supernova explosion mechanism and nucleosynthesis.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Investigation of the Performance of D 2 O-Cooled High-Conversion Reactors for Fuel Cycle Calculations

This report presents FY13 activities for the analysis of D 2 O cooled tight-pitch High-Conversion PWRs (HCPWRs) with U-Pu and Th-U fueled cores aiming at break-even or near breeder conditions while retaining the negative void reactivity. The analyses are carried out from several aspects which could not be covered in FY12 activities. SCALE 6.1 code system is utilized, and a series of simple 3D fuel pin-cell models are developed in order to perform Monte Carlo based criticality and burnup calculations. The performance of U-Pu fueled cores with axial and internal blankets is analyzed in terms of their impact on the relative fissile Pu mass balance, initial Pu enrichment, and void coefficient. In FY12, Pu conversion performances of D 2 O-cooled HCPWRs fueled with MOX were evaluated with small sized axial/internal DU blankets (approximately 4cm of axial length) in order to ensure the negative void reactivity, which evidently limits the conversion performance of HCPWRs. In this fiscal year report, the axial sizes of DU blankets are extended up to 30 cm in order to evaluate the amount of DU necessary to reach break-even and/or breeding conditions. Several attempts are made in order to attain the milestone of the HCPWR designs (i.e., break-even condition and negative void reactivity) by modeling of HCPWRs under different conditions such as boiling of D 2 O coolant, MOX with different 235 U enrichment, and different target burnups. A similar set of analyses are performed for Th-U fueled cores. Several promising characteristics of 233 U over other fissile like 239 Pu and 235 U, most notably its higher fission neutrons per absorption in thermal and epithermal ranges combined with lower ___ in the fast range than 239 Pu allows Th-U cores to be taller than MOX ones. Such an advantage results in 4% higher relative fissile mass balance than that of U-Pu fueled cores while retaining the negative void reactivity until the target burnup of 51 GWd/t. Several other distinctions between U-Pu and Th-U fueled cores are identified by evaluating the sensitivity coefficients of keff, mass balance, and void coefficient. The effect of advanced iron alloy cladding (i.e., FeCrAl) on the performance of Pu conversion in MOX fueled cores is studied instead of using standard stainless-steel cladding. Variations in clad thickness and coolant-to-fuel volume ratio are also exercised. The use of FeCrAl instead of SS as a cladding alloy reduces the required Pu enrichment and improves the Pu conversion rate primarily due to the absence of nickel in the cladding alloy that results in the reduction of the neutron absorption. Also the difference in void coefficients between SS and FeCrAl alloys is nearly 500 pcm over the entire burnup range. The report also shows sensitivity and uncertainty analyses in order to characterize D 2 O cooled HCPWRs from different aspects. The uncertainties of integral parameters (keff and void coefficient) for selected reactor cores are evaluated at different burnup points in order to find similarities and trends respect to D 2 O-HCPWR.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Biochemical Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels and Products (2021 State of Technology and Future Research)

The annual State of Technology (SOT) assessment is an essential activity for biochemical platform research. It allows the impact of research progress to be quantified in terms of economic improvements in the overall cellulosic biofuel production process for a particular conversion pathway. As such, initial benchmarks can be established for currently demonstrated performance and progress can be tracked towards out-year goals to ultimately demonstrate cost-competitive cellulosic biofuel technology. The purpose of this report is to benchmark the latest experimental developments across a number of potential bioconversion pathways as quantified by modeled minimum fuel selling prices (MFSPs), as a measure of current status relative to those final targets. For this state of technology, TEA models were run for two separate biological conversion pathways to fuels, based on available data for integrated biomass deconstruction and hydrolysate processing; namely carboxylic acids (primarily butyric acid) and diols (2,3-butanediol [BDO]), reflecting NREL's recently-published 2018 biochemical design report focused on those two pathways. The models were run across three scenarios for lignin utilization, namely combustion, conversion to coproducts based on "base case" performance with biomass hydrolysate, and conversion to coproducts based on "high" performance demonstrated with model lignin monomer components. A key improvement reflected in the 2021 SOT is centered around making use of the latest lignin conversion data, which over the past year focused primarily on production of ß-ketoadipate (BKA) as a more optimal molecule compared to the closely-related adipic acid coproduct of prior recent focus, both in terms of superior product properties and biology, as well as reduced processing complexity (reducing two steps for sequential production of muconate followed by hydrogenation to adipic acid down to a single step for direct production of BKA). This update translated to a roughly 17% increase in mass yield of final coproduct output at a nearly four-fold increase in fermentation productivity on lignin monomers relative to prior 2020 SOT benchmarks for muconic/adipic acid production.

09 BIOMASS FUELS↗

DOE OSTI2013

Biomass for thermochemical conversion: targets and challenges

Bioenergy will be one component of a suite of alternatives to fossil fuels. Effective conversion of biomass to energy will require the careful pairing of advanced conversion technologies with biomass feedstocks optimized for the purpose. Lignocellulosic biomass can be converted to useful energy products via two distinct pathways: enzymatic or thermochemical conversion. The thermochemical pathways are reviewed and potential biotechnology or breeding targets to improve feedstocks for pyrolysis, gasification, and combustion are identified. Biomass traits influencing the effectiveness of the thermochemical process (cell wall composition, mineral and moisture content) differ from those important for enzymatic conversion and so properties are discussed in the language of biologists (biochemical analysis) as well as that of engineers (proximate and ultimate analysis). We discuss the genetic control, potential environmental influence, and consequences of modification of these traits. Improving feedstocks for thermochemical conversion can be accomplished by the optimization of lignin levels, and the reduction of ash and moisture content. We suggest that ultimate analysis and associated properties such as H:C, O:C, and heating value might be more amenable than traditional biochemical analysis to the high-throughput necessary for the phenotyping of large plant populations. Expanding our knowledge of these biomass traits will play a critical role in the utilization of biomass for energy production globally, and add to our understanding of how plants tailor their composition with their environment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Review of pyroelectric thermal energy harvesting and new MEMs based resonant energy conversion techniques

Harvesting electrical energy from thermal energy sources using pyroelectric conversion techniques has been under investigation for over 50 years, but it has not received the attention that thermoelectric energy harvesting techniques have during this time period. This lack of interest stems from early studies which found that the energy conversion efficiencies achievable using pyroelectric materials were several times less than those potentially achievable with thermoelectrics. More recent modeling and experimental studies have shown that pyroelectric techniques can be cost competitive with thermoelectrics and, using new temperature cycling techniques, has the potential to be several times as efficient as thermoelectrics under comparable operating conditions. This paper will review the recent history in this field and describe the techniques that are being developed to increase the opportunities for pyroelectric energy harvesting. The development of a new thermal energy harvester concept, based on temperature cycled pyroelectric thermal-to-electrical energy conversion, are also outlined. The approach uses a resonantly driven, pyroelectric capacitive bimorph cantilever structure that can be used to rapidly cycle the temperature in the energy harvester. The device has been modeled using a finite element multi-physics based method, where the effect of the structure material properties and system parameters on the frequency and magnitude of temperature cycling, and the efficiency of energy recycling using the proposed structure, have been modeled. Results show that thermal contact conductance and heat source temperature differences play key roles in dominating the cantilever resonant frequency and efficiency of the energy conversion technique. This paper outlines the modeling, fabrication and testing of cantilever and pyroelectric structures and single element devices that demonstrate the potential of this technology for the development of high efficiency thermal-to-electrical energy conversion devices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Quantifying the Effects of Historical Land Cover Conversion Uncertainty on Global Carbon and Climate Estimates

Previous studies have examined land use change as a driver of global change, but the translation of land use change into land cover conversion has been largely unconstrained. In this paper, we quantify the effects of land cover conversion uncertainty on the global carbon and climate system using the integrated Earth System Model. Our experiments use identical land use change data and vary land cover conversions to quantify associated uncertainty in carbon and climate estimates. Land cover conversion uncertainty is large, constitutes a 5 ppmv range in estimated atmospheric CO 2 in 2004, and generates carbon uncertainty that is equivalent to 80% of the net effects of CO 2 and climate and 124% of the effects of nitrogen deposition during 1850–2004. Additionally, land cover uncertainty generates differences in local surface temperature of over 1°C. Finally, we conclude that future studies addressing land use, carbon, and climate need to constrain and reduce land cover conversion uncertainties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Ultrafast Spin-to-Charge Conversion at the Surface of Topological Insulator Thin Films

Strong spin–orbit coupling, resulting in the formation of spin–momentum–locked surface states, endows topological insulators with superior spin–to–charge conversion characteristics, though the dynamics that govern it have remained elusive. Here, an all–optical method is presented, which enables unprecedented tracking of the ultrafast dynamics of spin–to–charge conversion in a prototypical topological insulator Bi 2 Se 3 /ferromagnetic Co heterostructure, down to the sub–picosecond timescale. Compared to pure Bi 2 Se 3 or Co, a giant terahertz emission is observed in the heterostructure that originates from spin–to–charge conversion, in which the topological surface states play a crucial role. A 0.12 ps timescale is identified that sets a technological speed limit of spin–to–charge conversion processes in topological insulators. Additionally, it is shown that the spin–to–charge conversion efficiency is temperature independent in Bi 2 Se 3 as expected from the nature of the surface states, paving the way for designing next–generation high–speed optospintronic devices based on topological insulators at room temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Nanowire Array Structures for Photocatalytic Energy Conversion and Utilization: A Review of Design Concepts, Assembly and Integration, and Function Enabling

The increasing human demand for clean and renewable energy and a cleaner environment has stimulated various materials related research and development for efficient solar energy conversion and utilization, photocatalytic environmental remediation, and photoassisted selective conversion of organic compounds. Among the various candidate solutions to improving the efficiency of these processes, semiconductor nanowire (NW) and nanorod (NR) array structures have been offering a unique tool box combining desirable characteristics in structure, function, and applicability. Efficient photocatalytic energy conversion requires excellent light absorption, readily charge separation, transport, and collection, as well as fast kinetics of interfacial reactions and mass transport of reactants. The long axis of the NW enables adequate light absorption, while the radical axis provides short electron–hole separation distance. Additionally, the NW arrays have relatively high surface area to facilitate interfacial kinetics while their open pore structure allows good mass transport properties. This study reviews the current status of research on NW and NR array structures of some most popular semiconducting materials for photocatalytic energy conversion and utilization including photocatalytic water splitting and CO 2 reduction/fixation, dye/quantum dot sensitized solar cells, and other photoassisted reactive applications such as pollutant degradation, selective conversion of organic compounds, and biological disinfection.

Hoang, Son↗

DOE OSTI2015

Gallium nitride based power switches for next generation of power conversion

Power conversion impacts all areas of electricity consumption, including motion control, lighting, air conditioning, and information technology. Si, the workhorse of the industry, has served well so far but reached its material limits. To keep up with the advancement of technologies enabling new conveniences, power conversion techniques need to go through significant transformation that calls for the next generation semiconductor for power switching. SiC and GaN, which have the potential to push the envelope beyond Si providing solutions for the entire range of power conversion at higher efficiencies and reduced form factors. GaN HEMTs have an added advantage over SiC MOSFETs owing to the high-mobility electron channel formed at the AlGaN/GaN interface, which has been the basis of radio frequency amplifiers. GaN has enabled systems that can run with lesser cooling at frequencies at least ten times higher than current Si-based systems, significantly reducing the form factor both electrically (passive components) and mechanically (heat sinks). The high current and voltage required for high power conversion application make the chip area in a lateral topology uneconomical and difficult to manufacture. Vertical GaN devices on bulk GaN substrates complete the portfolio of power switches required to address the power conversion market.

Chowdhury, S↗

DOE OSTI2022

Latticed-Confined Conversion Chemistry of Battery Electrode

The electrochemical conversion reaction, usually featured by multiple redox processes and high specific capacity, holds great promise in developing high energy rechargeable battery technologies. However, the complete structural change accompanied by spontaneous atomic migration and volume variation during the charge/discharge cycle leads to electrode disintegration and performance degradation, therefore severely restricting the application of conventional conversion-type electrodes. Herein, latticed-confined conversion chemistry is proposed, where the “intercalation-like” redox behavior is realized on the electrode with a “conversion-like” high capacity. By delicately formulating the high-entropy compounds, the pristine crystal structure can be preserved by the inert lattice framework, thus enabling an ultra-high initial Coulombic efficiency of 92.5% and a long cycling lifespan over a thousand cycles after the quasistatic charge–discharge cycle. This lattice-confined conversion chemistry unfolds a ubiquitous insight into the localized redox reaction and sheds light on developing high-performance electrodes toward next-generation high-energy rechargeable batteries.

25 ENERGY STORAGE↗

DOE OSTI2020

The critical role of lignin in lignocellulosic biomass conversion and recent pretreatment strategies: A comprehensive review

Heterogeneity and rigidity of lignocellulose causing resistance to its deconstruction have provided technical and economic challenges in the current biomass conversion processes. Lignin has been considered as a crucial recalcitrance component in biomass utilization. An in-depth understanding of lignin properties and their influences on biomass conversion can provide clues to improve biomass utilization. Also, utilization of lignin can significantly increase the economic viability of biorefinery. Recent lignin-targeting pretreatments have aimed not only to overcome recalcitrance for biomass conversion but also to selectively fractionate lignin for lignin valorization. Numerous studies have been conducted in biomass characteristics and conversion technologies, and the role of lignin is critical for lignin valorization and biomass pretreatment development. In this review, we provide a comprehensive review of lignin-related biomass characteristics, the impact of lignin on the biological conversion of biomass, and recent lignin-targeting pretreatment strategies. The desired lignin properties in biorefinery and future pretreatment directions are also discussed.

09 BIOMASS FUELS↗

DOE OSTI2023

Intra-catalyst CH 4 oxidation pathways on a Pd/Al 2 O 3 /CeZrO x -based commercial catalyst and implications on NO x conversion profiles for a natural gas vehicle exhaust under lambda modulation

The performance of a three-way catalyst (TWC) in natural gas-powered vehicles is enhanced by periodic changes in air-to-fuel ratio (λ-modulation). The reaction networks and sequences inside the catalyst that facilitate such enhanced performance have not been extensively investigated. Here, this work applied intra-catalyst measurements (SpaciMS) to analyze the transient spatiotemporal gas concentrations inside a Pd-based TWC to establish relationships between CH 4 , NO x , CO and H 2 conversion pathways. Steam reforming and partial oxidation were revealed to be the main CH 4 conversion routes. The cyclic rich-lean conditions combined with the oxygen storage capacity (OSC) of the TWC generate reduced and oxidized zones that are constantly moving within the catalyst, changing the dominant chemical reactions occurring on the surface. In the reduced zones, OSC is depleted while CH 4 is converted through steam reforming and NO x is converted through reactions with H 2 , CO, and other surface-bound reducing fragments formed by CH 4 conversion. In the oxidized zones, OSC is replenished, CH 4 is converted by partial oxidation, and H 2 , CO, and NH 3 are oxidized. The length of lean-rich phases impacts the catalyst performance significantly; too short or too long of a rich or lean phase can lower the overall conversion of reactive species. An inhibition of CH 4 conversion was observed during the rich phase possibly due to CO-poisoning of active sites. The intra-catalyst measurements revealed that the catalyst consists of three distinct reaction zones and their lengths vary with modulation conditions. Various modulation frequencies, amplitudes, λ-centers, and temperatures were investigated which allowed an understanding of how these parameters affect the reaction zones and catalyst utilization. Understandings from this work can enable adaptive λ-control strategies to optimize the overall TWC performance over a range of vehicle operating conditions.

Lean-Rich cycling↗

DOE OSTI2015

X-AFm stabilization as a mechanism of bypassing conversion phenomena in calcium aluminate cements

Phase conversion phenomena are often observed in calcium aluminate cements (CACs), when the water-rich hydrates (e.g., CAH{sub 10}, C{sub 2}AH{sub 8}) formed at early ages, at temperatures ≤ 30 °C, expel water in time to form more compact, less water-rich structures (C{sub 3}AH{sub 6}). The phase conversions follow a path regulated by the thermodynamic stabilities (solubilities) of phases. Based on this premise, it is proposed that conversion phenomena in CACs can be bypassed by provoking the precipitation of phases more preferred than those typically encountered along the conversion pathway. Therefore, X-AFm formation (where in this case, X = NO{sub 3}{sup −}) triggered by the sequential addition of calcium nitrate (Ca(NO{sub 3}){sub 2} = CN) additives is identified as a new means of bypassing conversion. A multi-method approach comprising X-ray diffraction (XRD), thermal analytics, and evaluations of the compressive strength is applied to correlate phase balances and properties of CAC systems cured at 25 °C and 45 °C. The results highlight the absence of the C{sub 3}AH{sub 6} phase across all systems and the curing conditions considered, with enhanced strengths being noted, when sufficient quantities of CN are added. The experimental outcomes are supported by insights gained from thermodynamic calculations which highlight thermodynamic selectivity as a means of regulating and controlling the evolutions of solid phase balances using inorganic salts in CACs, and more generally in cementing material systems.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Biogenic coal-to-methane conversion can be enhanced with small additions of algal amendment in field-relevant upflow column reactors

Subsurface coal environments, where biogenic coal-to-methane conversion occurs, are difficult to access, resulting in inherent challenges and expenses for in situ experiments. Previous batch reactor studies provided insights into specific processes, pathways, kinetics, and engineering strategies, but field-relevance is restricted due to limited substrate availability or byproduct accumulation that may influence reactions or metabolisms. In this study, continuous-flow column reactors were used to overcome some batch limitations, improve the understanding of in situ conditions, and increase field-relevance for subsurface engineering technology development. The bench-scale reactor system was constructed to investigate the addition of algal amendment for enhancing microbial coal-to-methane conversion previously developed in batch systems. Four reactor columns were packed with coal and inoculated with a microbial consortium from the same Flowers-Goodale coal bed. Two reactors were amended with 13 C-labeled algal amendment on day 0, and two were unamended. On day 61, one previously amended and one previously unamended reactor were re-amended. Produced gases were captured in a gas trap, and CH 4 and CO 2 were quantified. The reactor amended twice produced 1712.6 µmol CH 4 (4.6% as 13 CH 4 ). The reactor amended only on day 0 produced 1485.5 µmol CH 4 (2.6% as 13 CH 4 ). The reactor amended only on day 61 produced 278.9 µmol CH 4 (3.9% as 13 CH 4 ). The reactor with no amendment produced no measurable gases for the duration of the 172-day experiment. Amendment increased the rate of coal-to-methane conversion and total gas production; most of the produced gases were due to coal conversion with only small contributions (<7%) from amendment conversion.

09 BIOMASS FUELS↗

DOE OSTI2013

Hydrogenation of butanal over silica-supported Shvo’s catalyst and its use for the gas-phase conversion of propene to butanol via tandem hydroformylation and hydrogenation

The objective of the present study was to develop a heterogeneous catalyst for the hydrogenation of butanal that could function in the presence of CO and propene and, hence, could be used in a tandem reactor to enable the gas-phase conversion of propene and synthesis gas to butanol. To this end, we investigated the activity of silica-supported Shvo's catalyst (Shvo/SiO 2 ) for the gas-phase hydrogenation of butanal. Experiments were performed to determine the kinetics of n- and iso-butanal hydrogenation. The apparent activation energies and the apparent partial pressure dependencies of n - and iso-butanal, H 2 , and CO on the rates of n- and iso-butanol formation were determined. A mechanism for butanal hydrogenation was proposed to rationalize the observed kinetics and some of the reaction intermediates were observed by in situ infrared and 31 P MAS NMR spectroscopy. It was found that Shvo/SiO 2 was inhibited by SX (SX = sulfoxanthphos) and CO, and is inactive for alkene hydrogenation. The tandem catalytic conversion of propene and synthesis gas to butanol was then carried out using a SX-Rh supported ionic liquid phase (SILP) catalyst to promote the hydroformylation of propene to butanal and Shvo/SiO 2 to promote the hydrogenation of butanal to butanol. The rate expressions describing the kinetics of each of the catalysts were then used to predict operating conditions required to achieve high conversion of propene to butanol. Under the most favorable conditions examined (H 2 /CO = 10), an overall yield of 13% to butanol was achieved with 15% propene conversion and 90% aldehyde conversion at a temperature of 413 K.

Butanal↗

DOE OSTI2013

3D Rare earth porous coordination frameworks with formamide generated in situ syntheses: Crystal structure and down- and up-conversion luminescence

The reaction of RE(NO)₃·6H₂O and formamide yielded the coordination polymers, [RE(HCOO)₄]⁻[NH₂CHNH₂]⁺ (RE=Y 1, Eu 2, Gd 3, Tb 4, Dy 5, Er 6, and Yb 7). They possess 3D porous frameworks with the 1D rhombic channels occupied by [NH₂CHNH₂]⁺ cations. Complexes 2 and 4 display the characteristic down-conversion emissions corresponding to ⁵D₀→⁷F J (J=1–4) transitions of Eu(III) ion and ⁵D₄→⁷F J (J=6–3) transitions of Tb(III) ion, respectively. Longer lifetime values of 2.128±0.002 ms (⁵D₀) for 2 and 2.132±0.002 ms (⁵D₄) for 4 have been observed. The up-conversion spectra of the Y:Yb,Er and Gd:Yb,Er codoped complexes exhibit three emission bands around 410 (⁴H 9/2 →⁴I 15/2 , blue), 518–570 (⁴S 3/2 , ²H 11/2 →⁴I 15/2 , green), and 655 nm (⁴F 9/2 →⁴I 15/2 , red). - Graphical Abstract: The complexes [RE(HCOO)₄]⁻[NH₂CHNH₂]⁺ possess 3D porous frameworks. Eu(III) and Tb(III) complexes show characteristic emission of Ln(III) ions. The up-conversion emission of the Y:Yb,Er and Gd:Yb,Er codoped complexes was observed. Highlights: •The reaction of RE(NO)₃·6H₂O and formamide produced complexes [RE(HCOO)₄]⁻[NH₂CHNH₂]⁺. • The complexes possess 3D frameworks with the 1D channels occupied by [NH₂CHNH₂] + cations. • Eu(III)/Tb(III) complexes display the characteristic down-conversion emission of Ln(III) ions. • The Y:Yb,Er and Gd:Yb,Er doped complexes exhibit the up-conversion emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗