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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Uncertainty and Sensitivity Analysis of Reactivity Insertion Accidents using BISON Fuel Performance Code

The development of Accident Tolerant Fuels (ATF) has expanded into a considerable research program in the wake of the events at the Japanese Fukushima Daiichi nuclear power plant in 2011. The ATF goal is to insert a test assembly into a commercial reactor by 2022. To support this, testing of the ATF design under off-normal conditions is needed to assess the 'enhanced accident tolerance' capability of the fuel rod design over standard UO{sub 2}-Zircaloy concepts. Transient testing capabilities are necessary for off-normal testing of events such as loss of coolant accidents (LOCA) and reactivity insertion accidents (RIA). A transient testing program has been developed to support the testing of ATF designs. The Transient Reactor Test (TREAT) facility has been chosen as the site to perform the transient testing of the ATF designs. TREAT is a versatile test facility capable of subjecting fuel specimens to various off-normal conditions. Historic TREAT experiments were performed in a variety of experimental test vehicles including static environment capsules, once-through flowing systems, and also recirculating flowing systems. The planned TREAT experiments will be operated under PWR conditions. Therefore, a static capsule vehicle is under development to handle required temperatures and pressures. The static capsule, termed the Static Environment Rodlet Transient Test Apparatus (SERTTA), will be used for irradiation tests in TREAT to subject ATF fuel rodlets to a range of power pulse conditions and environments. To aid in the design and analysis of future tests in TREAT, the fuel performance code BISON is being used. Fuel performance codes capable of accident modeling have been developed for some time and they have shown an ability to reproduce experimental results with some degree of adequacy, but they still require extensive verification and validation. Future experiments in TREAT will add to a limited database of past transient tests performed in transient reactors to support LWR systems. These tests can be used for future verification and validation of fuel performance codes. Understanding the impact of the uncertainty of influential parameters is critical for not only analyzing the results of the experiment but also for modeling and validation of codes. For example, uncertainties associated with the initial manufactured state of the sample, instrument measurements, material property models, and planned experiment conditions can provide important insight into model performance, experimental data, and play an important role in experimental design. The objective of this work is to perform an uncertainty and sensitivity analysis on a simplified RIA case of a standard UO{sub 2}-Zircaloy sample using expected nominal conditions in the SERTTA capsule in TREAT. The BISON fuel performance code is used in conjunction with DAKOTA (Design Analysis Kit for Optimization and Tera-scale Applications) to perform the uncertainty and sensitivity analysis. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Photoluminescence Probes Ion Insertion into Amorphous and Crystalline Regions of Organic Mixed Conductors

Abstract Organic mixed ionic‐electronic conductors (OMIECs) have emerged as promising materials for a wide range of next‐generation technologies, including bioelectronics and neuromorphic computing. The performance of these materials depends on the transport of ions through the polycrystalline polymer matrix as well as how the distribution of ions and polarons in crystalline and amorphous regions impacts electronic transport. However, it is often challenging to distinguish whether ions enter crystalline or amorphous regions. In this work, steady‐state and time‐resolved photoluminescence (PL) spectroelectrochemistry is used to probe initial ion insertion in crystalline and amorphous regions of the OMIEC material poly(3‐[2‐[2‐(2‐methoxyethoxy)ethoxy]ethyl]thiophene ‐2,5‐diyl) (P3MEEET) as a function of applied voltage. It is found that PL spectroelectrochemistry reports on the initial stages of electrochemical doping through the quenching of PL emission. By distinguishing between amorphous and crystalline contributions to the PL spectrum, ion insertion in crystalline and amorphous regions as a function of voltage is tracked. It is found that PL spectroelectrochemistry is much more sensitive to the initial injection of ions than complementary methods, highlighting its potential as a sensitive tool for interrogating ion injection in OMIECs.

Collins, Garrett W.↗
DOE OSTI2017

Additional Sodium Insertion into Polyanionic Cathodes for Higher-Energy Na-Ion Batteries

Na-ion technology is increasingly studied as a low-cost solution for grid storage applications. Many positive electrode materials have been reported, mainly among layered oxides and polyanionic compounds. The vanadium oxy/flurophosphate solid solution Na 3 V 2 (PO 4 ) 2 F 3- y O 2 y (0 ≤ y ≤ 1), in particular, has proven the ability to deliver ≈500 Wh kg -1 , operating on the V 3+ /V 4+ (y = 0) or V 4+ /V 5+ redox couples (y = 1). This paper reports here on a significant increase in specific energy by enabling sodium insertion into Na 3 V 2 (PO 4 ) 2 FO 2 to reach Na 4 V 2 (PO 4 ) 2 FO 2 upon discharge. This occurs at ≈1.6 V and increases the theoretical specific energy to 600 Wh kg -1 , rivaling that of several Li-ion battery cathodes. This improvement is achieved by the judicious modification of the composition either as O for F substitution, or Al for V substitution, both of which disrupt Na-ion ordering and thereby enable insertion of the 4th Na. This paper furthermore shows from operando X-Ray Diffraction (XRD) that this energy is obtained in the cycling range Na 4 V 2 (PO 4 ) 2 FO 2 –NaV 2 (PO 4 ) 2 FO 2 with a very small overall volume change of 1.7%, which is one of the smallest volume changes for Na-ion cathodes and which is a crucial requisite for stable long-term cycling.

25 ENERGY STORAGE↗
DOE OSTI2022

Nitrogen Atom Transfer Catalysis by Metallonitrene C−H Insertion: Photocatalytic Amidation of Aldehydes

Abstract C−H amination and amidation by catalytic nitrene transfer are well‐established and typically proceed via electrophilic attack of nitrenoid intermediates. In contrast, the insertion of (formal) terminal nitride ligands into C−H bonds is much less developed and catalytic nitrogen atom transfer remains unknown. We here report the synthesis of a formal terminal nitride complex of palladium. Photocrystallographic, magnetic, and computational characterization support the assignment as an authentic metallonitrene (Pd−N) with a diradical nitrogen ligand that is singly bonded to Pd II . Despite the subvalent nitrene character, selective C−H insertion with aldehydes follows nucleophilic selectivity. Transamidation of the benzamide product is enabled by reaction with N 3 SiMe 3 . Based on these results, a photocatalytic protocol for aldehyde C−H trimethylsilylamidation was developed that exhibits inverted, nucleophilic selectivity as compared to typical nitrene transfer catalysis. This first example of catalytic C−H nitrogen atom transfer offers facile access to primary amides after deprotection.

Schmidt‐Räntsch, Till↗
DOE OSTI2022

Nitrogen Atom Transfer Catalysis by Metallonitrene C−H Insertion: Photocatalytic Amidation of Aldehydes

Abstract C−H amination and amidation by catalytic nitrene transfer are well‐established and typically proceed via electrophilic attack of nitrenoid intermediates. In contrast, the insertion of (formal) terminal nitride ligands into C−H bonds is much less developed and catalytic nitrogen atom transfer remains unknown. We here report the synthesis of a formal terminal nitride complex of palladium. Photocrystallographic, magnetic, and computational characterization support the assignment as an authentic metallonitrene (Pd−N) with a diradical nitrogen ligand that is singly bonded to Pd II . Despite the subvalent nitrene character, selective C−H insertion with aldehydes follows nucleophilic selectivity. Transamidation of the benzamide product is enabled by reaction with N 3 SiMe 3 . Based on these results, a photocatalytic protocol for aldehyde C−H trimethylsilylamidation was developed that exhibits inverted, nucleophilic selectivity as compared to typical nitrene transfer catalysis. This first example of catalytic C−H nitrogen atom transfer offers facile access to primary amides after deprotection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Beyond AdS 2 /dCFT 1 : insertions in two Wilson loops

We consider two-point correlators of local operator insertions in a system of two Wilson-Maldacena loops in $\mathcal{N}$ = 4 supersymmetric Yang-Mills theory on both sides of the AdS/CFT correspondence. On the holographic side the correlator of two Wilson-Maldacena loops is given by a classical string world-sheet which in one phase connects two asymptotically AdS 2 regions and in the other phase is given by two disconnected AdS 2 caps; this configuration breaks supersymmetry as well as conformal invariance. We present a complete systematic account of the string world-sheet fluctuations, including the fermionic sector, and study the behavior of the holographic two-point correlators. On the field theory side we compute certain two-point correlators of local operator insertions by resumming sets of ladder diagrams. Our results demonstrate the efficacy of previously developed methods in tackling this non-conformal, non-susy regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Retrospective comparison of outcomes and associated complications between large bore radiologically inserted gastrostomy tube types

Purpose: Multiple approaches to radiologically inserted gastrostomy (RIG) exist. The goal of this study was to compare 30-day outcomes and associated complications between large bore balloon-retained (BR), loop-retained (LR), and pull-type (PT) RIG devices. Methods: Data on 1477 patients who underwent RIG between January 1, 2005 and December 31, 2016 were collected retrospectively using a dedicated interventional radiology database and electronic medical record. Statistical analysis was performed to compare complication rates between BR, LR, and PT devices. Results: Ninety-eight percent (1477/1507) of the procedures were successfully performed. A total of 752 BR, 323 LR, and 402 PT gastrostomy tubes were placed. The overall complication rate for BR catheters was 5.7% (25 major [3.3%] and 18 minor [2.4%]). The overall complication rate for PT catheters was 3.7% (8 major [2.0%] and 7 minor [1.7%]). The overall complication rate for LR catheters was 1.6% (4 major [1.4%] and 1 minor [0.8%]). Compared to BR catheters, LR catheters had significantly fewer total complications (P = 0.01) but not minor complications (P = 0.052). There were no significant differences in the number of complications between LR and PT catheters or between BR and PT catheters. Conclusions: Use of BR, LR, and PT devices for RIG is safe with a low incidence of complications. Compared to BR catheters, primary insertion of a LR gastrostomy was associated with significantly fewer overall complications within the first 30 days. Therefore, for initial tube placement, large bore LR catheters may be preferred over BR devices.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Peripherally Inserted Central Catheter-Related Infections in a Cohort of Hospitalized Adult Patients

PurposeTo determine the incidence and the risks factors of peripherally inserted central catheter (PICC)-related infectious complications.Materials and MethodsMedical charts of every in-patient that underwent a PICC insertion in our hospital between January 2010 and October 2013 were reviewed. All PICC-related infections were recorded and categorized as catheter-related bloodstream infections (CR-BSI), exit-site infections, and septic thrombophlebitis.ResultsNine hundred and twenty-three PICCs were placed in 644 unique patients, mostly male (68.3 %) with a median age of 58 years. 31 (3.4 %) PICC-related infections occurred during the study period corresponding to an infection rate of 1.64 per 1000 catheter-days. We observed 27 (87.1 %) CR-BSI, corresponding to a rate of 1.43 per 1000 catheter-days, 3 (9.7 %) septic thrombophlebitis, and 1 (3.2 %) exit-site infection. Multivariate logistic regression analysis showed a higher PICC-related infection rate with chemotherapy (odds ratio (OR) 7.2–confidence interval (CI) 95 % [1.77–29.5]), auto/allograft (OR 5.9–CI 95 % [1.2–29.2]), and anti-coagulant therapy (OR 2.2–95 % [1.4–12]).ConclusionChemotherapy, auto/allograft, and anti-coagulant therapy are associated with an increased risk of developing PICC-related infections.Clinical AdvanceChemotherapy, auto/allograft, and anti-coagulant therapy are important predictors of PICC-associated infections. A careful assessment of these risk factors may be important for future success in preventing PICC-related infections.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

REcanalisation and Balloon-Oriented Puncture for Re-Insertion of Dialysis Catheter in Nonpatent Central Veins (REBORN)

PurposeTo describe a technique involving REcanalisation and Balloon-Oriented puncture for Re-insertion of dialysis catheter in Nonpatent central veins (REBORN) and to report long-term results.Materials and MethodsThis is a retrospective study of ten subjects in whom dialysis catheters were inserted using the REBORN technique from March 2012 to October 2014 and followed up till April 2016. Data on the duration of catheter usage, complications and reasons for removal were obtained. Seven patients had partially occluded lower internal jugular veins (IJV) recanalised in an antegrade fashion via a more cranial puncture. The balloon was then inflated at usual puncture site with an 18G needle. The collapsed balloon was cannulated with a guide wire, and both balloon and guide wire were advanced together into the superior vena cava. This was followed by tunnelled catheter placement using standard techniques. Two patients had catheters placed in the subclavian vein using a similar antegrade technique, and one patient had catheter placed via the left IJV following retrograde recanalisation from a right femoral puncture.ResultsMean duration of catheter use was 278 days (range 32–503). Three catheters were removed due to matured arteriovenous accesses. Four patients had successful catheter change over the same subcutaneous track due to catheter malfunction. One catheter was removed after 7 months because of sepsis. No complications were reported.ConclusionThe REBORN technique allows for the preservation of central veins for future haemodialysis access, which can be challenging in patients requiring long-term dialysis.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Predictors of Recurrent Biliary Obstruction Following Percutaneous Uncovered Metal Stent Insertion in Patients with Distal Malignant Biliary Obstruction: An Analysis Using a Competing Risk Model

Objective: To evaluate predictive factors of recurrent biliary obstruction (RBO) following percutaneous uncovered metal stent placement for unresectable distal malignant biliary obstruction (MBO) by using a competing risk model. Materials and Methods: Between March 2012 and March 2016, 119 patients underwent percutaneous uncovered metal stent placement with distal MBO at our institution. Univariate and multivariate analyses were conducted to identify the prognostic factors for RBO using a competing risk model. Results: The median overall survival period was 170 days (range 19–775 days). Recurrent biliary obstruction before death was observed in 34 patients (28.6%). The 3-, 6-, and 12-month cumulative incidences of RBO were 14.3%, 21.0%, and 27.7%, respectively. A multivariate analysis indicated that ampullary carcinoma compared with metastatic carcinoma (hazard ratio [HR] = 4.86; 95% confidence interval [CI], 1.74–13.54; P = 0.003) and a stent insertion above the sphincter of Oddi (HR 2.49; 95% CI, 1.11–5.62; P = 0.028) were the independent risk factors for RBO when we considered death to be a competing risk. Conclusion: Ampullary carcinoma and stent insertion above the sphincter of Oddi were risk factors for RBO in these patients who received percutaneous transhepatic stent placement.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Aqueous spray-drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material: studies of electrochemical activity, thermodynamic stability, and humidity-induced phase transition

In pursuit of high-energy density sodium insertion materials, polyanionic frameworks can be designed with tuneable high-voltage operation stemming from inductive effect. Alluaudite Na 2 Fe 2 (SO 4 ) 3 polysulfate forms one such earth-abundant compound registering the highest Fe 3+ /Fe 2+ redox potential (ca. 3.8 V vs. Na/Na + ). While this SO 4 -based system exhibits high voltage operation, it is prone to thermal decomposition and moisture attack leading to hydrated derivatives, making its synthesis cumbersome. Also, the Na–Fe–S–O quaternary system is rich with (anhydrous to hydrated) phase transitions. Herein, we demonstrate scalable aqueous-based spray drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material involving the formation of bloedite Na 2 Fe(SO 4 ) 2 ·4H 2 O as an intermediate phase. Moreover, a reversible phase transition from alluaudite to bloedite under controlled conditions of temperature and relative humidity is reported for the first time. Thermochemistry measurements revealed the enthalpies of formation (ΔH° f ) of alluaudite and bloedite are exothermic. Hydrated bloedite (ΔH° f = –117.16 ± 1.10 kJ/mol) was found to be significantly more energetically stable than anhydrous alluaudite (ΔH° f = –11.76 ± 1.25 kJ/mol). The calorimetric data support the observed synthesis and transformation (hydration-dehydration) pathways. Spray drying route led to spherical morphology delivering capacity ~80 mAh/g. Spray drying can be extended for rapid economic synthesis of sulfate class of battery materials.

25 ENERGY STORAGE↗
DOE OSTI2018

On the Solidification and Structure Formation during Casting of Large Inserts in Ferritic Nodular Cast Iron

The graphite nodule count and size distributions for boiling water reactor (BWR) and pressurized water reactor (PWR) inserts were investigated by taking samples at heights of 2160 and 1150 mm, respectively. In each cross section, two locations were taken into consideration for both the microstructural and solidification modeling. The numerical solidification modeling was performed in a two-dimensional model by considering the nucleation and growth in eutectic ductile cast iron. The microstructural results reveal that the nodule size and count distribution along the cross sections are different in each location for both inserts. Finer graphite nodules appear in the thinner sections and close to the mold walls. The coarser nodules are distributed mostly in the last solidified location. The simulation result indicates that the finer nodules are related to a higher cooling rate and a lower degree of microsegregation, whereas the coarser nodules are related to a lower cooling rate and a higher degree of microsegregation. The solidification time interval and the last solidifying locations in the BWR and PWR are also different.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Expanded polyglutamine embedded in the endoplasmic reticulum causes membrane distortion and coincides with Bax insertion

The endoplasmic reticulum (ER) is important in various cellular functions, such as secretary and membrane protein biosynthesis, lipid synthesis, and calcium storage. ER stress, including membrane distortion, is associated with many diseases such as Huntington's disease. In particular, nuclear envelope distortion is related to neuronal cell death associated with polyglutamine. However, the mechanism by which polyglutamine causes ER membrane distortion remains unclear. We used electron microscopy, fluorescence protease protection assay, and alkaline treatment to analyze the localization of polyglutamine in cells. We characterized polyglutamine embedded in the ER membrane and noted an effect on morphology, including the dilation of ER luminal space and elongation of ER-mitochondria contact sites, in addition to the distortion of the nuclear envelope. The polyglutamine embedded in the ER membrane was observed at the same time as Bax insertion. These results demonstrated that the ER membrane may be a target of polyglutamine, which triggers cell death through Bax. -- Highlights: •We characterized polyglutamine embedded in the ER membrane. •The polyglutamine embedded in the ER membrane was observed at the same time as Bax insertion. •The ER membrane may be a target of polyglutamine, which triggers cell death.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Experiment attributes to establish tube with twisted tape insert performance cooling plasma facing components

The modeling capability for tubes with twisted tape inserts is reviewed with reference to the application of cooling plasma facing components in magnetic confinement fusion devices. The history of experiments examining the cooling performance of tubes with twisted tape inserts is reviewed with emphasis on the manner of heating, flow stability limits and the details of the test section and fluid delivery system. Models for heat transfer, burnout, and onset of net vapor generation in straight tube flows and tube with twisted tape are compared. As a result, the gaps in knowledge required to establish performance limits of the plasma facing components are identified and attributes of an experiment to close those gaps are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Direct observation of MgO formation at cathode electrolyte interface of a spinel MgCo 2 O 4 cathode upon electrochemical Mg removal and insertion

Identifying a Mg 2+ insertion mechanism into Mg cathode is one crucial challenge of designing Mg batteries that own comparable specific energy to the lithium ion systems. Spinel Mg cathodes are attractive candidates mainly attributed to its high intercalation voltage and theoretical capacity, however, electrochemically removing Mg from its solid structure with identified capacity dedicated to actual reversible Mg intercalation introduce complications. Work presented here applies Scanning/Transmission Electron Microscopy with Energy Loss Spectroscopy and diffraction method to investigate the cathode electrolyte interface for a spinel MgCo 2 O 4 material electrochemically cycled in the presence of a non-aqueous, low water content Mg electrolyte. Findings at an atomic scale suggest a complete de-magnesiation is occurring for thin MgCo 2 O 4 particles upon electrochemical charging, but a vast majority of MgCo 2 O 4 shows formation of an amorphous MgO layer with a thickness of similar to ~10 nm at the cathode electrolyte interface. The amorphous MgO layer is directly jointed with the crystalline MgCo 2 O 4 at the outer edge of the cathode. Formation of MgO at the cathode electrolyte interface is believed to be the detrimental factor preventing further electrochemical cell cycling of MgCo 2 O 4 . A possible reaction pathway of intercalation-initiated surface conversion is proposed to explain reversible Mg insertion with MgCo 2 O 4 .

25 ENERGY STORAGE↗
DOE OSTI2014

Crystal structures and electronic properties for the over-lithiated and Li–Ag substituted phases of Li{sub 9}V{sub 3}(P{sub 2}O{sub 7}){sub 3}(PO{sub 4}){sub 2} insertion electrode system

For the Li{sub 9}V{sub 3}(P{sub 2}O{sub 7}){sub 3}(PO{sub 4}){sub 2} insertion electrode system with a multiple-electron reaction, the over-lithiated phase Li{sub x}V{sub 3}(P{sub 2}O{sub 7}){sub 3}(PO{sub 4}){sub 2} with 9 9) and Li{sub 9−y}Ag{sub y}V{sub 3}(P{sub 2}O{sub 7}){sub 3}(PO{sub 4}){sub 2} (0<y<1) systems are prepared. • The crystal structures and electronic properties are clarified. • In Li{sub x}V{sub 3}(P{sub 2}O{sub 7}){sub 3}(PO{sub 4}){sub 2}, the over-inserted Li4 ion resides in between the Li1 sites. • A linear chain of Li exists with the Li–Li distance of 3.40 Å parallel to the c-axis. • In Li–Ag system, the electron hopping and the electrostatic potential are reduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Kagomé lattices as cathode: Effect of particle size and fluoride substitution on electrochemical lithium insertion in sodium- and ammonium Jarosites

Highly crystalline sodium and ammonium Jarosites, NaFe{sub 3}(SO{sub 4}){sub 2}(OH){sub 6} and NH{sub 4}Fe{sub 3}(SO{sub 4}){sub 2}(OH){sub 6}, have been synthesized employing hydrothermal synthesis routes. The structures consist of anionic layers of vertex-sharing FeO{sub 6} octahedra and SO{sub 4} tetrahedral units with interlayer space occupied by Na and ammonium ions, respectively. The corner-sharing FeO{sub 6} octahedral units form six and three rings similar to hexagonal tungsten bronze sheets also known as kagomé lattice. These sodium and ammonium Jarosites are thermally stable up to 400 °C and undergo facile electrochemical lithium insertion through the reduction of Fe{sup 3+} to Fe{sup 2+}. Galvanostatic charge–discharge indicates that up to 2.25 and 2 lithium ions per formula unit can be inserted at an average voltage of 2.49 and 2.26 V to the sodium and the ammonium Jarosites, respectively, under slow discharge rate of C/50. The cycle-life and experimental achievable capacity show strong dependence on particle sizes and synthesis conditions. A small amount of fluoride substitution improves both achievable capacity and average voltage. - Graphical abstract: Discharge capacity of jarosite phases as a function of particle size and fluoride substitution. - Highlights: • Synthesis of natro- and ammonium Jarosites. • Jarosites as cathodes for lithium ion batteries. • Li-ion electrochemistry of Jarosites. • Mössbauer spectroscopy of Jarosites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Protecting groups in insertion chemistry: Site-selective positioning of lithium ions in intercalation hosts

The expanding toolbox of functionalization chemistries for selectively installing moieties on specific sites of a substrate underpins almost all modern organic and biochemical syntheses. Likewise, the installation of mobile guest ions in specific interstitial sites and their transport along specific diffusion pathways forms the basis of modern lithium (Li)-ion battery electrodes. Many insertion hosts afford a diverse range of accessible interstitial sites. However, site-selective positioning of cations with atomic precision remains almost entirely unexplored. Here, we show that by deciphering site preferences of co/pre-intercalated cations, we can position Li ions in four distinct sites within a 1D ζ-V 2 O 5 insertion host. The use of topochemistry to effect single-crystal-to-single-crystal transformations enables atomic-resolution mapping of the selective positioning of Li ions through single-crystal X-ray diffraction. Here we image interstitial sites that are occupied at high depths of discharge, thereby obtaining unprecedented structural insight into “fully stuffed” frameworks critical for the realization of high-energy-density intercalation electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗