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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra electron is weakly bound. We applied two self-interaction correction (SIC) schemes, viz., the well-known Perdew–Zunger and the recently developed locally scaled SIC (LSIC) with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and the SCAN meta-GGA functionals to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions (NH3)n–. Our results show that the LSIC significantly reduces the errors in calculations of VDE with LSDA and PBE-GGA functionals leading to better agreement with the reference values calculated with coupled cluster singles and doubles with perturbative triples [CCSD(T)]. Accurate prediction of VDE as an absolute of the highest occupied molecular orbital (HOMO) is challenging for DFAs. Our results show that VDEs estimated from the negative of HOMO eigenvalues with the LSIC-LSDA and Perdew–Zunger SIC-PBE are within 11 meV of the reference CCSD(T) results. Here, the LSIC method performs consistently well for the VDE estimates, from both the total energy differences and the absolute HOMO eigenvalues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ammonia emission abatement does not fully control reduced forms of nitrogen deposition

Significance Control of nitrogen oxides emissions has successfully reduced the deposition of oxidized nitrogen over the United States. Recent studies have called attention to the rapid growth of deposition of reduced forms of nitrogen, which would offset the benefits of reduction in oxidized nitrogen deposition. Our analysis, based on both monitoring and modeling approaches, illustrates that implementing ammonia emission abatement may not lead to full response in nitrogen deposition over continental regions. Here we provide important information to the community and policy makers concerning nitrogen deposition, given the urgent needs for developing control strategies on ammonia emissions.

Tan, Jiani↗
DOE OSTI2023

A multifunctional copper single-atom electrocatalyst aerogel for smart sensing and producing ammonia from nitrate

Despite modern chemistry’s success in providing affordable fertilizers for feeding the population and supporting the ammonia industry, ineffective nitrogen management has led to pollution of water resources and air, contributing to climate change. Here, we report a multifunctional copper single-atom electrocatalyst-based aerogel (Cu SAA) that integrates the multiscale structure of coordinated single-atomic sites and 3D channel frameworks. The Cu SAA demonstrates an impressive faradaic efficiency of 87% for NH 3 synthesis, as well as remarkable sensing performance with detection limits of 0.15 ppm for NO 3 − and 1.19 ppm for NH 4 + . These multifunctional features enable precise control and conversion of nitrate to ammonia in the catalytic process, facilitating accurate regulation of the ammonium and nitrate ratios in fertilizers. We thus designed the Cu SAA into a smart and sustainable fertilizing system (SSFS), a prototype device for on-site automatic recycling of nutrients with precisely controlled nitrate/ammonium concentrations. The SSFS represents a forward step toward sustainable nutrient/waste recycling, thus permitting efficient nitrogen utilization of crops and mitigating pollutant emissions. This contribution exemplifies how electrocatalysis and nanotechnology can be potentially leveraged to enable sustainable agriculture.

Science & Technology - Other Topics↗
DOE OSTI2018

Characterization of a Liquid Ammonia Moderator

Liquid ammonia is an attractive intermediate temperature moderating material, offering a high hydrogen density, low tendency toward radiation-initiated polymerization, and broad accessible temperature range. The LENS collaboration has characterized decoupled poisoned liquid ammonia moderators in an attempt to validate scattering kernels we are generating. Additionally, we have measured a borated water moderator in order to test a model for predicting detailed moderator performance at one level of intrinsic homogeneous neutron capture based on measurements at other levels of such capture. We describe both sets of measurements, as well as use them to illustrate some of the reproducibility challenges associated with moderator characterization measurements on compact neutron sources.

Iverson, Erik B.↗
DOE OSTI2024

A synthetic co-culture for bioproduction of ammonia from methane and air

Abstract Fixed nitrogen fertilizers feed 50% of the global population, but most fixed nitrogen production occurs using energy-intensive Haber–Bosch-based chemistry combining nitrogen (N2) from air with gaseous hydrogen (H2) from methane (CH4) at high temperatures and pressures in large-scale facilities sensitive to supply chain disruptions. This work demonstrates the biological transformation of atmospheric N2 into ammonia (NH3) using CH4 as the sole carbon and energy source in a single vessel at ambient pressure and temperature, representing a biological “room-pressure and room-temperature” route to NH3 that could ultimately be developed to support compact, remote, NH3 production facilities amenable to distributed biomanufacturing. The synthetic microbial co-culture of engineered methanotroph Methylomicrobium buryatense (now Methylotuvimicrobium buryatense) and diazotroph Azotobacter vinelandii converted three CH4 molecules to l-lactate (C3H6O3) and powered gaseous N2 conversion to NH3. The design used division of labor and mutualistic metabolism strategies to address the oxygen sensitivity of nitrogenase and maximize CH4 oxidation efficiency. Media pH and salinity were central variables supporting co-cultivation. Carbon concentration heavily influenced NH3 production. Smaller-scale NH3 production near dispersed, abundant, and renewable CH4 sources could reduce disruption risks and capitalize on untapped energy resources. One-Sentence Summary Co-culture of engineered microorganisms Methylomicrobium buryatense and Azotobacter vinelandii facilitated the use of methane gas as a sole carbon feedstock to produce ammonia in an ambient temperature, atmospheric pressure, single-vessel system.

Biotechnology & Applied Microbiology↗
DOE OSTI2017

Ammonia‐oxidising archaea living at low pH: Insights from comparative genomics

Summary Obligate acidophilic members of the thaumarchaeotal genus Candidatus Nitrosotalea play an important role in nitrification in acidic soils, but their evolutionary and physiological adaptations to acidic environments are still poorly understood, with only a single member of this genus ( Ca . N. devanaterra) having its genome sequenced. In this study, we sequenced the genomes of two additional cultured Ca . Nitrosotalea strains, extracted an almost complete Ca . Nitrosotalea metagenome‐assembled genome from an acidic fen, and performed comparative genomics of the four Ca . Nitrosotalea genomes with 19 other archaeal ammonia oxidiser genomes. Average nucleotide and amino acid identities revealed that the four Ca . Nitrosotalea strains represent separate species within the genus. The four Ca . Nitrosotalea genomes contained a core set of 103 orthologous gene families absent from all other ammonia‐oxidizing archaea and, for most of these gene families, expression could be demonstrated in laboratory culture or the environment via proteomic or metatranscriptomic analyses respectively. Phylogenetic analyses indicated that four of these core gene families were acquired by the Ca . Nitrosotalea common ancestor via horizontal gene transfer from acidophilic representatives of Euryarchaeota. We hypothesize that gene exchange with these acidophiles contributed to the competitive success of the Ca . Nitrosotalea lineage in acidic environments.

Microbiology↗
DOE OSTI2018

Multicomponent new particle formation from sulfuric acid, ammonia, and biogenic vapors

A major fraction of atmospheric aerosol particles, which affect both air quality and climate, form from gaseous precursors in the atmosphere. Highly oxygenated organic molecules (HOMs), formed by oxidation of biogenic volatile organic compounds, are known to participate in particle formation and growth. However, it is not well understood how they interact with atmospheric pollutants, such as nitrogen oxides (NO x ) and sulfur oxides (SO x ) from fossil fuel combustion, as well as ammonia (NH 3 ) from livestock and fertilizers. Here, we show how NO x suppresses particle formation, while HOMs, sulfuric acid, and NH 3 have a synergistic enhancing effect on particle formation. We postulate a novel mechanism, involving HOMs, sulfuric acid, and ammonia, which is able to closely reproduce observations of particle formation and growth in daytime boreal forest and similar environments. The findings elucidate the complex interactions between biogenic and anthropogenic vapors in the atmospheric aerosol system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Year-Round Shotgun Metagenomes Reveal Stable Microbial Communities in Agricultural Soils and Novel Ammonia Oxidizers Responding to Fertilization

The dynamics of individual microbial populations and their gene functions in agricultural soils, especially after major activities such as nitrogen (N) fertilization, remain elusive but are important for a better understanding of nutrient cycling. In this paper, we analyzed 20 short-read metagenomes collected at four time points during 1 year from two depths (0 to 5 and 20 to 30 cm) in two Midwestern agricultural sites representing contrasting soil textures (sandy versus silty loam) with similar cropping histories. Although the microbial community taxonomic and functional compositions differed between the two locations and depths, they were more stable within a depth/site throughout the year than communities in natural aquatic ecosystems. For example, among the 69 population genomes assembled from the metagenomes, 75% showed a less than 2-fold change in abundance between any two sampling points. Interestingly, six deep-branching Thaumarchaeota and three complete ammonia oxidizer (comammox) Nitrospira populations increased up to 5-fold in abundance upon the addition of N fertilizer. These results indicated that indigenous archaeal ammonia oxidizers may respond faster (are more copiotrophic) to N fertilization than previously thought. None of 29 recovered putative denitrifier genomes encoded the complete denitrification pathway, suggesting that denitrification is carried out by a collection of different populations. Altogether, our study identified novel microbial populations and genes responding to seasonal and human-induced perturbations in agricultural soils that should facilitate future monitoring efforts and N-related studies. Even though the impact of agricultural management on the microbial community structure has been recognized, an understanding of the dynamics of individual microbial populations and what functions each population carries are limited. Yet, this information is important for a better understanding of nutrient cycling, with potentially important implications for preserving nitrogen in soils and sustainability. Finally, here, we show that reconstructed metagenome-assembled genomes (MAGs) are relatively stable in their abundance and functional gene content year round, and seasonal nitrogen fertilization has selected for novel Thaumarchaeota and comammox Nitrospira nitrifiers that are potentially less oligotrophic than their marine counterparts previously studied.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Complete Genome Sequence of Nitrosomonas cryotolerans ATCC 49181, a Phylogenetically Distinct Ammonia-Oxidizing Bacterium Isolated from Arctic Waters

ABSTRACT Nitrosomonas cryotolerans ATCC 49181 is a cold-tolerant marine ammonia-oxidizing bacterium isolated from seawater collected in the Gulf of Alaska. The high-quality complete genome contains a 2.87-Mbp chromosome and a 56.6-kbp plasmid. Chemolithoautotrophic modules encoding ammonia oxidation and CO 2 fixation were identified.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

CuPt and CuPtRu Nanostructures for Ammonia Oxidation Reaction

Liquid fuels, such as methanol, ethanol, and ammonia, are attractive alternative to hydrogen for fuel cells due to their lower costs for storage and distribution. However, lack of sufficiently active catalysts for their oxidation reactions is a roadblock. Our previous study found that Pt 3 Cu nanodendrites yielded higher activity and durability than Pt nanoparticles for methanol oxidation reaction (MOR) in acid. In this study, we synthesized two types of nanostructures of CuPt and CuPtRu catalysts via seed-mediated growth of Pt and Ru on Cu and tested their performance for ammonia oxidation reaction (AOR) in alkaline solution. Unlike for MOR, the nanodendrites do not promote AOR activity - CuPt performs similar to Pt and CuPtRu is less active than Pt. Interestingly, the AOR peak current is increased by 64% on CuPt nanowires and 330% on CuPtRu nanowires as compared to Pt nanoparticles. These results suggest that AOR prefers extended surface on long nanowires, distinctly differing from MOR. This can be contributed to two factors: NH 3 oxidization to N 2 involves dimerization of two N-containing intermediates to form the N-N bond and diffusion batters for adsorbed intermediates are generally lower on terrace than at low-coordination sites. This demonstrated strong effect of surface morphology will be further studied and utilized in developing advanced AOR nanocatalysts.

25 ENERGY STORAGE↗
DOE OSTI2023

Lightweight Solid Oxide Cell Design for Ammonia-fed SOFC Systems

A lightweight solid oxide fuel cell (SOFC) was developed by OxEon Energy that demonstrates the potential for increased specific power (kW/g) suitable for the requirements of electric Vertical Take-off and Landing (eVTOL) applications. Fuel flexibility was demonstrated in button cells and stacks using both legacy electrolyte-supported SOFC structure and the lightweight structure. Button cell and stack performance was nearly identical among hydrogen, ammonia, and reformed natural gas. Durability testing shows similarly stable performance in each fuel. A button cell test in ammonia at 800 °C using the lightweight cell structure measured area specific resistance (ASR) of 0.25 Ω-cm2 in H2/N2 and NH3 fuel feeds and showed a peak power density of 0.98 W/ cm2 in NH3 fuel. Short term hold at 0.7 V showed stable performance.

Pike, Jenna↗
DOE OSTI2022

Flux balance analysis of the ammonia-oxidizing bacterium Nitrosomonas europaea ATCC19718 unravels specific metabolic activities while degrading toxic compounds

The ammonia-oxidizing bacterium Nitrosomonas europaea has been widely recognized as an important player in the nitrogen cycle as well as one of the most abundant members in microbial communities for the treatment of industrial or sewage wastewater. Its natural metabolic versatility and extraordinary ability to degrade environmental pollutants (e.g., aromatic hydrocarbons such as benzene and toluene) enable it to thrive under various harsh environmental conditions. Constraint-based metabolic models constructed from genome sequences enable quantitative insight into the central and specialized metabolism within a target organism. These genome-scale models have been utilized to understand, optimize, and design new strategies for improved bioprocesses. Reduced modeling approaches have been used to elucidate Nitrosomonas europaea metabolism at a pathway level. However, genome-scale knowledge about the simultaneous oxidation of ammonia and pollutant metabolism of N . europaea remains limited. Here, we describe the reconstruction, manual curation, and validation of the genome-scale metabolic model for N . europaea , i GC535. This reconstruction is the most accurate metabolic model for a nitrifying organism to date, reaching an average prediction accuracy of over 90% under several growth conditions. The manually curated model can predict phenotypes under chemolithotrophic and chemolithoorganotrophic conditions while oxidating methane and wastewater pollutants. Calculated flux distributions under different trophic conditions show that several key pathways are affected by the type of carbon source available, including central carbon metabolism and energy production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Advancing Sustainable Ammonia Synthesis through Plasma-Assisted Catalysis (Final Report)

The objective of this project was to perform systematic plasma catalysis experiments supported by computational models that capture the molecular-scale physics and chemistry to use plasma-assisted catalysis as an alternative, scalable means to achieve the sustainable synthesis of ammonia. We carefully controlled the plasma properties and coupled the reactive plasma environment with appropriate catalysts to generate non-thermal intermediates and open surface kinetic pathways at low temperature (< 200°C) and ambient pressure to facilitate high ammonia production rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Evaluation of Ammonia Discharge into PUREX Crib 216-A-37-1 and Nitrogen Species Fate in the Subsurface

Based on published data, this report identifies potential fate and transport mechanisms for the ammonium hydroxide condensate that was discharged to 216-A-37-1 Crib from Hanford fuel rod decladding before PUREX dissolution and separation operations. Crib 216-A-37-1 received 377 million liters of alkaline condensate discharged from March 1977 through April 1989. The following major processes were identified as controlling the ammonia (NH 3 ) fate and transport: 1. Liquid migration rates through the vadose zone 2. NH 3 microbial oxidation to nitrite and nitrate 3. Ammonia species [NH4 + , NH 3 (aq)] sorption to sediments 4. NH3 precipitation reactions after pH buffering occurs in sediments The travel time through the vadose zone was estimated to be 2.5 to 9 months during periods of high subsurface discharge rates. These travel times are based on tritium migration through the vadose zone, a co-contaminant also discharged to the 216-A-37-1 crib.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Ammonia Decomposition Catalyst Development for Palladium Membrane Reactor

Conclusions and Questions • Tritiated ammonia is a persistent problem in tritium operations. • Tritiated ammonia can be completely converted to nitrogen and tritium using a permeation membrane reactor. • Ruthenium trimetallic catalysts are highly active at PdAg temperatures. • Catalysts from nitrate precursors are more active than from chloride. • Nickel-based catalysts are potential replacements for ruthenium catalysts.

Guin, Tyler [Savannah River National Laboratory (S↗
DOE OSTI2022

Ammonia Hydrogen Ignition Measurements for Clean Aircraft Propulsion

In the current study, the oxidation of ammonia with hydrogen as well as ammonia with Natural Gas was carried out in order to study the ignition delay times behind reflected shock waves to refine chemical kinetic models. Experiments were carried out in the University of Central Florida’s shock tube facility by utilizing chemiluminescence to obtain OH* emission. Experimental results were then compared with the mainstay GRI 3.0 mechanism, as well as the proprietary UCF 2022 mechanism. Results indicate that for hydrogen/ammonia mixtures, GRI 3.0 overpredicts experimental values while UCF 2022 aligns well at low temperatures but shows variance at high temperature conditions. For hydrogen/Natural Gas mixtures, neither mechanism is able to accurately predict the experimental ignition delay times. The UCF 2022 mechanism is currently being adjusted based on a sensitivity study that was carried out and the experimental results so that it will be able to capture the ignition behavior of hydrogen-carrying compounds during combustion. Experiments are currently being planned in order to extend the pressure and temperature range.

Baker, Jessica↗
DOE OSTI2018

Effects of NOX Storage Component on Ammonia Formation in TWC for Passive SCR NOX Control in Lean Gasoline Engines

A prototype three-way catalyst (TWC) with NOX storage component was evaluated for ammonia (NH3) generation on a 2.0-liter BMW lean burn gasoline direct injection engine as a component in a passive ammonia selective catalytic reduction (SCR) system. The passive NH3 SCR system is a potential approach for controlling nitrogen oxides (NOX) emissions from lean burn gasoline engines. In this system, NH3 is generated over a close-coupled TWC during periodic slightly-rich engine operation and subsequently stored on an underfloor SCR catalyst. Upon switching to lean, NOX passes through the TWC and is reduced by the stored NH3 on the SCR catalyst. Adding a NOX storage component to a TWC provides two benefits in the context of a passive SCR system: (1) enabling longer lean operation by storing NOX upstream and preserving NH3 inventory on the downstream SCR catalyst; and (2) increasing the quantity and rate of NH3 production during rich operation. Since the fuel penalty associated with passive SCR NOX control depends on the fraction of time that the engine is running rich rather than lean, both benefits (longer lean times and shorter rich times achieved via improved NH3 production) will decrease the passive SCR fuel penalty. However, these benefits are primarily realized at low to moderate temperatures (300-500 °C), where the NOX storage component is able to store NOX, with little to no benefit at higher temperatures (>500 °C), where NOX storage is no longer effective. This study discusses engine parameters and control strategies affecting the NH3 generation over a TWC with NOX storage component.

Prikhodko, Vitaly↗
DOE OSTI2022

Evaluation of interactive and prescribed agricultural ammonia emissions for simulating atmospheric composition in CAM-chem

Abstract. Ammonia (NH3) plays a central role in the chemistry of inorganic secondary aerosols in the atmosphere. The largest emission sector for NH3 is agriculture, where NH3 is volatilized from livestock wastes and fertilized soils. Although the NH3 volatilization from soils is driven by the soil temperature and moisture, many atmospheric chemistry models prescribe the emission using yearly emission inventories and climatological seasonal variations. Here we evaluate an alternative approach where the NH3 emissions from agriculture are simulated interactively using the process model FANv2 (Flow of Agricultural Nitrogen, version 2) coupled to the Community Atmospheric Model with Chemistry (CAM-chem). We run a set of 6-year global simulations using the NH3 emission from FANv2 and three global emission inventories (EDGAR, CEDS and HTAP) and evaluate the model performance using a global set of multi-component (atmospheric NH3 and NH4+, and NH4+ wet deposition) in situ observations. Over East Asia, Europe and North America, the simulations with different emissions perform similarly when compared with the observed geographical patterns. The seasonal distributions of NH3 emissions differ between the inventories, and the comparison to observations suggests that both FANv2 and the inventories would benefit from more realistic timing of fertilizer applications. The largest differences between the simulations occur over data-scarce regions. In Africa, the emissions simulated by FANv2 are 200 %–300 % higher than in the inventories, and the available in situ observations from western and central Africa, as well as NH3 retrievals from the Infrared Atmospheric Sounding Interferometer (IASI) instrument, are consistent with the higher NH3 emissions as simulated by FANv2. Overall, in simulating ammonia and ammonium concentrations over regions with detailed regional emission inventories, the inventories based on these details (HTAP, CEDS) capture the atmospheric concentrations and their seasonal variability the best. However these inventories cannot capture the impact of meteorological variability on the emissions, nor can these inventories couple the emissions to the biogeochemical cycles and their changes with climate drivers. Finally, we show with sensitivity experiments that the simulated time-averaged nitrate concentration in air is sensitive to the temporal resolution of the NH3 emissions. Over the CASTNET monitoring network covering the US, resolving the NH3 emissions hourly instead monthly reduced the positive model bias from approximately 80 % to 60 % of the observed yearly mean nitrate concentration. This suggests that some of the commonly reported overestimation of aerosol nitrate over the US may be related to unresolved temporal variability in the NH3 emissions.

54 ENVIRONMENTAL SCIENCES↗