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1.
J Environ Manage ; 369: 122337, 2024 Oct.
Article in English | MEDLINE | ID: mdl-39222588

ABSTRACT

Nitrogen (N) addition can greatly influence soil inorganic phosphorus (Pi) and organic phosphorus (Po) transformations. However, whether and how the N compound forms may differentially affect the soil P fractions remain unclear. Here, we investigated the responses of soil Pi (labile Pi, moderately-occluded Pi, and recalcitrant Pi) and Po fractions (labile Po and stable Po) to varying addition rates of three N compounds ((NH4)2SO4, NH4NO3, and urea) in a meadow steppe in northern China. Our studies revealed that with increasing N addition rate, soil labile and moderately-occluded Pi increased, accompanied by decreases in soil recalcitrant Pi. This shift was attributed to N-induced soil acidification, which accelerated the conversion of recalcitrant Pi into labile and moderately-occluded Pi. Soil labile Po decreased with increasing rate of N addition, whilst soil stable Po was not affected. Regardless of the compound forms, N addition increased soil Olsen-P, suggesting a potential alleviation of P limitation in this grassland ecosystem. The effect of N addition on soil labile Pi was significantly greater with addition of urea than with addition of either (NH4)2SO4 or NH4NO3, indicating that urea was more efficient in enhancing soil P availability. Addition of (NH4)2SO4 imposed a more pronounced positive effect on soil moderately-occluded Pi than the addition of either NH4NO3 or urea, mainly due to the greater mobilization of recalcitrant Pi as a result of higher soil acidification strength of (NH4)2SO4. These findings underscore the importance of considering the distinct effects of different N compounds when studying grassland soil P dynamics and availability in response to N addition.


Subject(s)
Grassland , Nitrogen , Phosphorus , Soil , Soil/chemistry , Phosphorus/chemistry , China , Ecosystem
2.
Sci Total Environ ; 954: 176602, 2024 Sep 28.
Article in English | MEDLINE | ID: mdl-39349207

ABSTRACT

Fertilized agricultural soil is a significant source of gaseous nitrogen compounds (GNCs), including N2O, NO, HONO, and NH3. The North China Plain (NCP) is the "hot region" for the release of these GNCs due to intensive fertilization practices. However, existing research has primarily focused on N2O emissions from fertilized farmland in the NCP, lacking comprehensive observational studies on other GNCs. Therefore, a continuous cumulative sampling technique (open-top dynamic chamber system) was utilized in this study to simultaneously measure the exchange fluxes of N2O, NO, HONO, and NH3 over summer maize-winter wheat rotation fields in the NCP. Results showed that GNC emissions from the soil displayed distinct diurnal variations, with higher emissions during the day attributed to elevated soil temperature. However, N2O emissions remained consistent between day and night, potentially influenced not only by soil temperature but also by soil humidity. Annual cumulative emissions and emission factors (EFs) for four GNCs were determined, indicating that N2O, NO, and NH3 emissions during the maize season were 1.38-2.37 times higher than those during the wheat season, with 98 % of HONO emissions occurring in the maize season. Additionally, the study first presented the annual HONO EFs of 0.36 ± 0.03 % in fertilized farmland. Furthermore, a comparison revealed that the fluxes of N2O, NO, NH3, and HONO using the conventional single-point sampling method were 26.4 %, 13.9 %, and 8.10 % lower, and 7.86 % higher compared to the continuous cumulative sampling method recommended in this study. In general, this study provided precise measurements of GNC emissions from farmland, offering essential foundational data for modeling parameters and contributing to the formulation of regional air pollution prevention and control policies.

3.
Bioresour Technol ; 411: 131322, 2024 Nov.
Article in English | MEDLINE | ID: mdl-39173958

ABSTRACT

It is necessary for the further development of sludge degradative solvent extraction (DSE) to significantly increase the bio-oil yield and adjust its composition. In this study, the effects of MCM-41, HZSM-5, and SSZ-13 on the physical properties, yield, and composition of bio-oil were compared. Results show that all three catalysts effectively promote the conversion of volatiles in the residue to the heavy component (heavy-s). The addition of MCM-41 improved the yieldof both the light component (light-s) and heavy-s. Their yields increased from 8.11% and 20.47% to 14.39% and 29.18%, respectively. Its all-silicon structure and weak acidity have no significant effect on the composition of the bio-oil. HZSM-5 addition increases the light-s yield to 25.58%. Its MFI structure and proper acidity are beneficial to the formation of aromatic hydrocarbons and olefins, while effectively reducing oxygenates. SSZ-13 increases the heavy-s yield to 27.89%, and promoted the formation of nitrogen-containing compounds significantly.


Subject(s)
Sewage , Solvents , Catalysis , Sewage/chemistry , Solvents/chemistry , Silicon Dioxide/chemistry , Zeolites/chemistry , Biofuels
4.
Sci Bull (Beijing) ; 69(14): 2212-2220, 2024 Jul 30.
Article in English | MEDLINE | ID: mdl-38729801

ABSTRACT

Two-dimensional (2D) ordered carbon-nitrogen binary compounds (CxNy) show great potential in many fields owing to their diverse structures and outstanding properties. However, the scalable and selective synthesis of 2D CxNy compounds remain a challenge due to the variable C/N stoichiometry induced coexistence of graphitic, pyridinic, and pyrrolic N species and the competitive growth of graphene. Here, this work systematically explored the mechanism of selective growth of a series of 2D ordered CxNy compounds, namely, the g-C3N4, C2N, C3N, and C5N, on various epitaxial substrates via first-principles calculations. By establishing the thermodynamic phase diagram, it is revealed that the individualized surface interaction and symmetry match between 2D CxNy compounds and substrates together enable the selective epitaxial growth of single crystal 2D CxNy compounds within distinct chemical potential windows of feedstock. The kinetics behaviors of the diffusion and attachment of the decomposed feedstock C/N atoms to the growing CxNy clusters further confirmed the feasibility of the substrate mediated selective growth of 2D CxNy compounds. Moreover, the optimal experimental conditions, including the temperature and partial pressure of feedstock, are suggested for the selective growth of targeted 2D CxNy compound on individual epitaxial substrates by carefully considering the chemical potential of carbon/nitrogen as the functional of experimental parameters based on the standard thermochemical tables. This work provides an insightful understanding on the mechanism of selective epitaxial growth of 2D ordered CxNy compounds for guiding the future experimental design.

5.
Water Res ; 258: 121778, 2024 Jul 01.
Article in English | MEDLINE | ID: mdl-38795549

ABSTRACT

Biotechnology for wastewater treatment is mainstream and effective depending upon microbial redox reactions to eliminate diverse contaminants and ensure aquatic ecological health. However, refractory organic nitrogen compounds (RONCs, e.g., nitro-, azo-, amide-, and N-heterocyclic compounds) with complex structures and high toxicity inhibit microbial metabolic activity and limit the transformation of organic nitrogen to inorganic nitrogen. This will eventually result in non-compliance with nitrogen discharge standards. Numerous efforts suggested that applying exogenous electron donors or acceptors, such as solid electrodes (electrostimulation) and limited oxygen (micro-aeration), could potentially regulate microbial redox reactions and catabolic pathways, and facilitate the biotransformation of RONCs. This review provides comprehensive insights into the microbial regulation mechanisms and applications of electrostimulation and micro-aeration strategies to accelerate the biotransformation of RONCs to organic amine (amination) and inorganic ammonia (ammonification), respectively. Furthermore, a promising approach involving in-situ hybrid anaerobic biological units, coupled with electrostimulation and micro-aeration, is proposed towards engineering applications. Finally, employing cutting-edge methods including multi-omics analysis, data science driven machine learning, technology-economic analysis, and life-cycle assessment would contribute to optimizing the process design and engineering implementation. This review offers a fundamental understanding and inspiration for novel research in the enhanced biotechnology towards RONCs elimination.


Subject(s)
Nitrogen , Oxidation-Reduction , Wastewater , Wastewater/chemistry , Waste Disposal, Fluid/methods , Water Pollutants, Chemical/metabolism
6.
BMC Pediatr ; 24(1): 292, 2024 Apr 30.
Article in English | MEDLINE | ID: mdl-38689260

ABSTRACT

BACKGROUND: Breast milk contains various crucial nutrients and biologically active substances and is ideal for newborns. This study aimed to analyze the composition of breast milk from mothers of premature and full-term infants and its influences on the growth of infants. METHODS: Infant-mother dyads examined at our Hospital (March 2016 to May 2017) were included. Milk was collected at 0-1 month, 2-3 months, and 5-6 months and analyzed using a MIRIS human milk analyzer. Z-scores of weight-for-length (WLZ), weight-for-age (WAZ), and length-for-age (LAZ) were calculated. RESULTS: This study included full-term (> 37 weeks of gestation, n = 177) and premature (< 37 weeks, n = 94) infant-mother dyads. The premature infants showed higher ΔWAZ, ΔLAZ, and ΔWLZ from infancy to toddlerhood for the physical growth speed, compared with term infants (P < 0.001). All proteins and true protein components of breast milk decreased with infants' age (P < 0.001). For premature and full-term infants, differences in ΔWAZ and ΔLAZ from birth to infancy and the difference in ΔLAZ, WAZ, and LAZ in toddlerhood were positively associated with non-protein nitrogen (NPN) (all P < 0.05), while the Z-score differences in ΔWLZ from birth to infancy were negatively associated with NPN (all P < 0.05). For premature babies, from birth to infancy stage, ΔWAZ was positively correlated with NPN and carbohydrates while negatively correlated with dry matter (all P < 0.05), and ΔLAZ correlated with NPN (ß = 0.428, P = 0.005). CONCLUSION: Breastfeeding helped premature infants compensatory growth when compared to term infants. Whileduring early infancy stage ΔWLZ gain was negatively associated with increased amounts of NPN in breast milk. This might mean although NPN increase the Z-scores of weight-for-age and length-for-age, with no rise in adipose tissue mass.


Subject(s)
Child Development , Infant, Premature , Milk, Human , Humans , Milk, Human/chemistry , Female , Infant, Premature/growth & development , Infant, Newborn , Infant , Male , Child Development/physiology , Body Height , Adult , Body Weight
7.
J Environ Sci (China) ; 138: 62-73, 2024 Apr.
Article in English | MEDLINE | ID: mdl-38135425

ABSTRACT

Organic nitrogen (ON) compounds play a significant role in the light absorption of brown carbon and the formation of organic aerosols, however, the mixing state, secondary formation processes, and influencing factors of ON compounds are still unclear. This paper reports on the mixing state of ON-containing particles based on measurements obtained using a high-performance single particle aerosol mass spectrometer in January 2020 in Guangzhou. The ON-containing particles accounted for 21% of the total detected single particles, and the particle count and number fraction of the ON-containing particles were two times higher at night than during the day. The prominent increase in the content of ON-containing particles with the enhancement of NOx mainly occurred at night, and accompanied by high relative humidity and nitrate, which were associated with heterogeneous reactions between organics and gaseous NOx and/or NO3 radical. The synchronous decreases in ON-containing particles and the mass absorption coefficient of water-soluble extracts at 365 nm in the afternoon may be associated with photo-bleaching of the ON species in the particles. In addition, the positive matrix factorization analysis found five factors dominated the formation processes of ON particles, and the nitrate factor (33%) mainly contributed to the production of ON particles at night. The results of this study provide unique insights into the mixing states and secondary formation processes of the ON-containing particles.


Subject(s)
Air Pollutants , Particulate Matter , Particulate Matter/analysis , Air Pollutants/analysis , Nitrates/analysis , Environmental Monitoring , China , Organic Chemicals/analysis , Aerosols/analysis
8.
Materials (Basel) ; 16(23)2023 Nov 29.
Article in English | MEDLINE | ID: mdl-38068161

ABSTRACT

This study researched the use of biofilms to remove nitrogen compounds from municipal sewages at low temperatures, especially in winter. An aluminosilicate substrate was used to create a biofilm, which has an affinity for ammonium ions. The selection of biofilm-forming microorganisms has been shown to occur on aluminosilicate. This substrate is mainly inhabited by microorganisms that remove nitrogen compounds. As a result, microorganisms protected against external factors in the biofilm effectively remove nitrogen compounds. The TN content in sewage treated at a temperature of 10 °C was of a 4 mg/L order and was 3-5 times lower than in the reference system (classical conditions). This process involves shortened nitrification/denitrification such as Anammox. As a result of a given process, CO2 emissions were reduced and much smaller amounts of NOx were produced, positively impacting the ongoing climate changes. Microbiological DNA/RNA tests have shown that the biofilm is primarily composed of archaea and bacteria that remove nitrogen compounds, including those that oxidize ammonia.

9.
Materials (Basel) ; 16(19)2023 Sep 22.
Article in English | MEDLINE | ID: mdl-37834491

ABSTRACT

The actuality of this research is determined by the intensification of new ways of processing woody biomass. This requires revealing the impact of various physicochemical factors on the thermal degradation of wood biopolymers. Boron-nitrogen surface modifiers are used for wood antisepsis and we decided to check their effect on flammability. The aim of the research was to evaluate the flame retardant effect of boron-nitrogen surface modifiers of wood in an inert atmosphere (nitrogen was used). The evaluation was carried out by thermal analysis of modified and the control pine wood samples. The thermal analysis included thermogravimetry, differential scanning calorimetry and kinetic parameters of thermal degradation. It was found that the flame retardant effect of boron-nitrogen wood surface modifiers was not significantly pronounced in the nitrogen atmosphere. The mechanism of the flame retardant effect of boron-nitrogen compounds is reduced to "shielding" of the surface and increasing the proportion of carbonized residue. On the basis of correlation-regression analysis of kinetic parameters of wood thermodestruction in a nitrogen atmosphere, mathematical models of activation energy dependence on conversion were obtained and substantiated. The developed models can be further applied to calculate the predicted value of wood activation energy in the nitrogen atmosphere at any conversion value.

10.
Environ Pollut ; 336: 122417, 2023 Nov 01.
Article in English | MEDLINE | ID: mdl-37598935

ABSTRACT

Industrialization and overpopulation have polluted aquatic environments with significant impacts on human health and wildlife. The main pollutants in urban sewage are nitrogen, phosphorus, heavy metals and organic pollutants, which need to be treated with sewage, and the use of aquatic plants to purify wastewater has high efficiency and low cost. However, the effectiveness and efficiency of phytoremediation are also affected by temperature, pH, microorganisms and other factors. The use of biochar can reduce the cost of wastewater purification, and the combination of biochar and nanotechnology can improve the efficiency of wastewater purification. Some aquatic plants can enrich pollutants in wastewater, so it can be considered to plant these aquatic plants in constructed wetlands to achieve the effect of purifying wastewater. Biochar treatment technology can purify wastewater with high efficiency and low cost, and can be further applied to constructed wetlands. In this paper, the latest research progress of various pollutants in wastewater purification by aquatic plants is reviewed, and the efficient treatment technology of wastewater by biochar is discussed. It provides theoretical basis for phytoremediation of urban sewage pollution in the future.


Subject(s)
Environmental Pollutants , Water Purification , Humans , Wastewater , Sewage/chemistry , Waste Disposal, Fluid , Plants , Wetlands , Nitrogen/analysis
11.
Polymers (Basel) ; 15(13)2023 Jun 23.
Article in English | MEDLINE | ID: mdl-37447434

ABSTRACT

Wood fiber and its products are modified to increase fire and bio-resistance. The best results are achieved by using modifiers that enter into chemical interaction with the hydroxylated substrate, forming the organic matrix of the materials. The purpose of the research described in the article was to study the possibility of using boron-nitrogen compounds to modify cellulose and cellulose-containing materials to improve the performance, bio- and fire-protective properties of construction materials, as well as to optimize the consumption of boron-nitrogen compounds. As a result of the research, it was found that the boron-nitrogen compounds used in the compositions developed here chemically interact with hydroxyl groups at the C6-atom of cellulose. The chemical interaction of boron-nitrogen compounds with cellulose is an inter-crystalline process occurring without destruction of the crystal structure of the substrate since the modifier molecules bind with the more accessible hydroxyl groups of the amorphous regions of cellulose. Thus, surface modification with boron-nitrogen compounds does not result in accelerated aging of cellulose-containing materials and loss of strength but, on the contrary, increases the durability of wooden structures.

12.
Antioxidants (Basel) ; 12(7)2023 Jul 18.
Article in English | MEDLINE | ID: mdl-37507976

ABSTRACT

Lipoic acid (LA) is a mitochondrial coenzyme that, depending on the concentration and exposure time, can behave as an antioxidant or pro-oxidant agent and has a proven ability to modulate metabolism by promoting lipid and glucose oxidation for energy production. To assess the effects of LA on energy metabolism and redox balance over time, Artemia sp. nauplii was used as an animal model. The administered concentrations of the antioxidant were 0.05, 0.1, 0.5, 1.0, 5.0, and 10.0 µM. Therefore, possible differences in protein, triglyceride, glucose, and lactate concentrations in the artemia samples and total ammoniacal nitrogen (TAN) in the culture water were evaluated. We also measured the effects of LA on in vivo activity of the electron transport system (ETS), antioxidant capacity, and production of reactive oxygen species (ROS) at 6, 12, 18, and 24 h post-hatching. There was a decrease in glucose concentration in the LA-treated animals, and a decrease in ammonia production was observed in the 0.5 µM LA treatment. ETS activity was positively regulated by the addition of LA, with the most significant effects at concentrations of 5.0 and 10.0 µM at 12 and 24 h. For ETS activity, treatments with LA presented the highest values at 24 h, a period when ROS production decreased significantly, for the treatment with 10.0 µM. LA showed positive regulation of energy metabolism together with a decrease in ROS and TAN excretion.

13.
J Chromatogr A ; 1702: 464093, 2023 Aug 02.
Article in English | MEDLINE | ID: mdl-37257369

ABSTRACT

The waste tire pyrolysis oil (WTPO) has been widely concerned because it's a promising recycling method of waste tires. However, the high content of nitrogen in WTPO is unfavorable to its application. In this work, nitrogen compounds in the full distillation range of a waste tire pyrolysis oil were characterized by gas chromatograph-nitrogen chemiluminescence detector (GC-NCD), gas chromatograph-mass spectrometry (GC-MS) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). In the gasoline fraction of WTPO, the most abundant nitrogen compounds were benzonitrile, aniline and small molecule nitriles. In the diesel fraction of WTPO, the most abundant nitrogen compounds were benzothiazole, quinoline derivatives, p-phthalodinitrile, benzonitrile derivatives, hexadecanenitrile and octadecanenitrile. In the heavy fraction of WTPO, significant amounts of NxOy (x = 2-3 and y = 1-2) species were discovered after the separation of solvent dissolution and solid phase extraction. The molecular structures of these NxOy species were determined as amide derivatives of diphenylamine by tandem mass spectra of FT-ICR MS. Therefore, the origin of nitriles in the light fractions of WTPO was suspected as the pyrolysis of these amides in the heavy fractions. Finally, the nitrogen transformation during the pyrolysis of waste tires was suggested based on the results of quantum chemistry simulations. These results would be helpful for the treatment and removal of these undesirable nitrogen compounds in WTPO.


Subject(s)
Nitrogen Compounds , Pyrolysis , Oils , Nitriles , Nitrogen
14.
Mar Environ Res ; 186: 105922, 2023 Apr.
Article in English | MEDLINE | ID: mdl-36812839

ABSTRACT

Functional aspects of biological communities influence ecosystem processes and it is urgent to understand how human disturbances affect functional diversity and ecosystem functions and services. Our purpose was to address the use of different functional metrics of nematode assemblages to evaluate the ecological status of tropical estuaries subjected to different human activities, aiming to advance and improve the knowledge about the usefulness of functional attributes as indicators of environmental quality. Three approaches were compared: functional diversity indexes, single trait, and multi traits using the Biological Traits Analysis. The RLQ + fourth-corner combined method was used to identify relationships among functional traits, inorganic nutrients, and metals concentrations. Lower values of FDiv, FSpe, and FOri indicate a convergence of functions, characterizing impacted conditions. A dominant set of traits was related to disturbance, mainly inorganic nutrient enrichment. All the approaches allowed for the detection of disturbed conditions, however, multi traits was the most sensitive one.


Subject(s)
Ecosystem , Nematoda , Animals , Humans , Biodiversity , Biota , Estuaries
15.
Chemphyschem ; 24(9): e202200876, 2023 May 02.
Article in English | MEDLINE | ID: mdl-36661050

ABSTRACT

2,1,3-Benzochalcogenadiazoles C6 R4 N2 E (E/R; E=S, Se, Te; R=H, F, Cl, Br, I) and C6 H2 R2 N2 E (E/R'; E=S, Se, Te; R=Br, I) are 10π-electron hetarenes. By CV/EPR measurements, DFT calculations, and QTAIM and ELI-D analyses, it is shown that their molecular electron affinities (EAs) increase with decreasing Allen electronegativities and electron affinities of the E and non-hydrogen R (except Cl) atoms. DFT calculations for E/R+e⋅- →[E/R]⋅- electron capture reveal negative ΔG values numerically increasing with increasing atomic numbers of the E and R atoms; positive ΔS has a minor influence. It is suggested that the EA increase is caused by more effective charge/spin delocalization in the radical anions of heavier derivatives due to contributions from diffuse (a real-space expanded) p-AOs of the heavier E and R atoms; and that this counterintuitive effect might be of the general character.

16.
Sci Total Environ ; 864: 161131, 2023 Mar 15.
Article in English | MEDLINE | ID: mdl-36566864

ABSTRACT

In this work, we have studied the main species involved in determining total dissolved nitrogen (TDN) in water samples for accommodating a variety of quantitation methodologies to portable instruments and with the goal to achieve in situ analysis. The rise of water eutrophication is becoming an ecological problem in the world and TDN contributes markedly to this. Traditionally the several forms of DN are measured in the laboratory using conventional instrumentation from grab samples, but their analysis in place and in real time is a current demand. Inorganic nitrogen: NO3-, NO2- and NH4+, and organic nitrogen, such as amino nitrogen were tested here. For nitrate that presents native UV absorption suitable for direct water analysis, a portable optical fiber probe was compared with benchtop equipment and an in place analyzer. For nitrate, nitrite and ammonium, in situ solid devices that deliver reagents needed were tested and water color was measured by a smartphone coupled with a miniaturized optical fiber spectrometer and a miniaturized spectrometer or from images obtained and their RGB components. Amino nitrogen of some aromatic aminoacids with native fluorescence was followed by a portable optical fiber probe. Organic amino nitrogen and ammonium were determined by a portable luminometer and luminol supported in a measurement tube. Moreover, a portable miniaturized liquid chromatograph was shown suitable for monitoring priority nitrogen environmental pollutants. All options provided suitable results in comparison with lab estimations and were useful for evaluating if the legislation is fulfilled for the variety of tested waters. A discussion about the several portable options proposed for in place analysis, in function of the legislated determinations needed for each type of water was carried out.

17.
J Phys Condens Matter ; 35(8)2022 Dec 20.
Article in English | MEDLINE | ID: mdl-36537665

ABSTRACT

To explore high-energy-density materials, intense attention has been focused on how to stabilize the N-N bond in nitrogen-rich compounds. Here, we report several stable phases of erbium-nitrogen compounds ErNxas high-energy-density materials. Specifically, the phase diagrams of stable high-pressure structuresImmm-ErN2,C2-ErN3,P1--ErN4, andP1--ErN6, are theoretically studied by combining first-principles calculation with particle swarm optimization algorithm. In these erbium-nitrogen compounds, the N-N bonds are stabilized as diatomic quasi-molecule N2, helical-like nitrogen chains, armchair nitrogen chains, and armchair-anti-armchair nitrogen chains, respectively. Among them, theP1--ErN6harbors excellent stability at high thermal up to 1000 K. More importantly, theP1--ErN6has outstanding explosive performance with high-energy-density of 1.30 kJ g-1, detonation velocity of 10.87 km s-1, and detonation pressure of 812.98 kbar, which shows its promising application prospect as high-energy-density materials.

18.
Front Microbiol ; 13: 984801, 2022.
Article in English | MEDLINE | ID: mdl-36060779

ABSTRACT

The genus Talaromyces belongs to the phylum Ascomycota of the kingdom Fungi. Studies have shown that Talaromyces species yield many kinds of secondary metabolites, including esters, terpenes, steroids, alkaloids, polyketides, and anthraquinones, some of which have biological activities such as anti-inflammatory, bacteriostatic, and antitumor activities. The chemical constituents of fungi belonging to the genus Talaromyces that have been studied by researchers over the past several years, as well as their biological activities, are reviewed here to provide a reference for the development of high-value natural products and innovative uses of these resources.

19.
ACS Appl Mater Interfaces ; 14(22): 25861-25877, 2022 Jun 08.
Article in English | MEDLINE | ID: mdl-35584201

ABSTRACT

Charge transport properties in single-walled carbon nanotubes (SWCNTs) can be significantly modified through doping, tuning their electrical and thermoelectric properties. In our study, we used more than 40 nitrogen-bearing compounds as dopants and determined their impact on the material's electrical conductivity. The application of nitrogen compounds of diverse structures and electronic configurations enabled us to determine how the dopant nature affects the SWCNTs. The results reveal that the impact of these dopants can often be anticipated by considering their Hammett's constants and pKa values. Furthermore, the empirical observations supported by first-principles calculations indicate that the doping level can be tuned not only by changing the type and the concentration of dopants but also by varying the orientation of nitrogen compounds around SWCNTs.

20.
J Phys Condens Matter ; 34(2)2021 Oct 28.
Article in English | MEDLINE | ID: mdl-34638113

ABSTRACT

The nitrogen-rich compounds are promising candidates for high-energy-density applications, owing to the large difference in the bonding energy between triple and single/double nitrogen bonds. The exploration of stable copper-nitrogen (Cu-N) compounds with high-energy-density has been challenging for a long time. Recently, through a combination of high temperatures and pressures, a new copper diazenide compound (P63/mmc-CuN2) has been synthesized (Binnset al2019J. Phys. Chem. Lett.101109-1114). But the pressure-composition phase diagram of Cu-N compounds at different temperatures is still highly unclear. Here, by combining first-principles calculations with crystal structure prediction method, the Cu-N compounds with different stoichiometric ratios were searched within the pressure range of 0-150 GPa. Four Cu-N compounds are predicted to be thermodynamically stable at high pressures,Pnnm-CuN2, two CuN3compounds with theP-1 space group (named as I-CuN3and II-CuN3) andP21/m-CuN5containing cyclo-N5-. Finite temperature effects (vibrational energies) play a key role in stabilizing experimentally synthesizedP63/mmc-CuN2at ∼55 GPa, compared to our predictedPnnm-CuN2. These new Cu-N compounds show great promise for potential applications as high-energy-density materials with the energy densities of 1.57-2.74 kJ g-1.

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