The title molecule, C(13)H(13)N(3)O(3).H(2)O, is in the form of a monohydrated zwitterion. The tetrahydropyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate molecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N-H.O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N-H.O and one O-H.N hydrogen bond, which interconnect the molecular ribbons.
In the title ternary complex, C(10)H(9)N(2)(+).C(7)H(3)N(2)O(6)(-).C(7)H(4)N(2)O(6), the pyridinium cation adopts the role of the donor in an intermolecular N-H.O hydrogen-bonding interaction with the carboxylate group of the 3,5-dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N-H.O, one O-H.O and five C-H.O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C-H.O hydrogen bonds into a three-dimensional network.
In the title adduct, 1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane-4-nitrobenzene-1,2-diol-water (1/2/1), C(6)H(12)N(4).2C(6)H(5)NO(4).H(2)O, the hexamethylenetetramine molecule acts as an acceptor of intermolecular O-H.N hydrogen-bonding interactions from the water molecule and the hydroxy groups of one of the two symmetry-independent 4-nitrocatechol molecules. The structure is built from molecular layers which are stabilized by three intermolecular O-H.O, two intermolecular O-H.N and four intermolecular C-H.O hydrogen bonds. The layers are further interconnected by one additional intermolecular O-H.N and two intermolecular C-H.O hydrogen bonds.
In the title compound, [Zn(CH3COO)2(C4H8N2S)2]*H2O, the Zn atom is tetrahedrally coordinated in the ZnO2S2 form. N-H...O and O-H...O intramolecular and intermolecular hydrogen bonds are formed by the four N atoms and the water molecule. N-H...O intermolecular hydrogen bonds and C-H...S and C-H...O intermolecular interactions interconnect columns formed by the molecules into layers. Adjacent layers are then linked by other N-H...O and O-H...O intermolecular hydrogen bonds to form a three-dimensional framework throughout the structure. The orientations of the acetate planes are such that the Zn atom lies within them.
In the crystal structure of the title compound, C(14)H(12)N(2)O(2), the molecule lies about a twofold axis; two carbonyl groups and the H atoms of the N-N bond are in a trans orientation with respect to each other. In the crystal, each molecule is linked to the other and vice versa by intermolecular N-H.O hydrogen bonds between the amide hydrogen and the O atoms of neighbouring molecules to form two ten-membered rings, each of which has the graph-set motif C4R(2)(2)(10). This extends as a polymeric chain along the c axis.
In the crystal of the title complex, [Co(C(9)H(6)NO)(3)].C(2)H(5)OH, the central Co atom has a distorted octahedral coordination comprised of three N atoms and three O atoms from the three 8-quinolinolato ligands. The three Co-O bond distances are in the range 1.887 (2)-1.910 (2) A, while the three Co-N bond distances range from 1.919 (2) to 1.934 (2) A. The solvent ethanol molecule forms an intermolecular O-H.O hydrogen bonding with a quinolinolato ligand.
The Sn atom in catena-poly[triphenyltin(IV)-micro-(3-ureidopropionato-O(1):O(3))], [Sn(C(6)H(5))(3)(C(4)H(7)N(2)O(3))](n), is five-coordinate and has a trans-C(3)SnO(2) trigonal-bipyrmidal geometry arising from bridging through the O atom of the ureido fragment of an adjacent carboxylate group. Infinite chains propagate helically along the c axis and adjacent chains are linked by N-H.O [N.O 2.851 (4) A] hydrogen bonds into layers.
Type of bond is vital to understand the mechanism of interaction between corresponds atoms. We used three kinds of method
to determine the type of bond between diatomic cluster of platinum and hydrogen: types of element, electronegativity
and electron distribution. In this work, we found that the results from these three methods are not unanimously agreed
with each other for bond type forming in platinum-hydrogen diatomic cluster. Thus, we conclude that the type of bond
is hybrid of both: mainly covalent and slightly ionic.
In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1].
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intra-molecular C-H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are arranged into centrosymmetric dimers via pairs of C-H⋯F hydrogen bonds. The crystal structure also features C-H⋯π and π-π inter-actions. Hirshfeld surface analysis was used to confirm the existence of inter-molecular inter-actions.
In the title salt, C6H11NH3 (+)·SCN(-), the cyclo-hexyl-ammonium ring adopts a slightly distorted chair conformation. The ammonium group occupies an equatorial position to minimize 1,3 and 1,5 diaxial inter-actions. In the crystal, the components are linked by N-H⋯N and N-H⋯S hydrogen-bonding inter-actions, resulting in a three-dimensional network.
In the solid state, the title compound, C12H16BrNO5 [systematic name: 4-bromo-2-((1E)-{[1,3-dihy-droxy-2-(hy-droxy-meth-yl)propan-2-yl]iminium-yl}meth-yl)-6-meth-oxy-benzen-1-olate], C12H16BrNO5, is found in the keto-amine tautomeric form, with an intra-molecular iminium-N-H⋯O(phenolate) hydrogen bond and an E conformation about the C=N bond. Both gauche (two) and anti relationships are found for the methyl-hydroxy groups. In the crystal, a supra-molecular layer in the bc plane is formed via hy-droxy-O-H⋯O(hy-droxy) and charge-assisted hy-droxy-O-H⋯O(phenolate) hydrogen-bonding inter-actions; various C-H⋯O inter-actions provide additional cohesion to the layers, which stack along the a axis with no directional inter-actions between them. A Hirshfeld surface analysis confirms the lack of specific inter-actions in the inter-layer region.
A green approach using hydrogen peroxide (H2O2) to intensify the fuel properties of spent coffee grounds (SCGs) through torrefaction is developed in this study to minimize environmental pollution. Meanwhile, a neural network (NN) is used to minimize bulk density at different combinations of operating conditions to show the accurate and reliable model of NN (R2 = 0.9994). The biochar produced from SCGs torrefied at temperatures of 200-300 °C, duration of 30-60 min, and H2O2 concentrations of 0-100 wt% is examined. The results reveal that the higher heating value (HHV) of biochar increases with rising temperature, duration, or H2O2 concentration, whereas the bulk density has an opposite trend. The HHV, ignition temperature, and bulk density of biochar from torrefaction at 230 °C for 30 min with a 100 wt% H2O2 solution (230-100%-TSCG) are 27.00 MJ∙kg-1, 292 °C, and 120 kg∙m-3, respectively. This HHV accounts for a 29% improvement compared to that of untorrefied SCG. The contact angle (126°), water activity (0.51 aw), and moisture content (7.69%) of the optimized biochar indicate that it has higher resistance against biodegradation, and thereby can be stored longer. Overall, H2O2 is a green treatment additive for SCGs solid fuel. This study has successfully produced biochar with greater HHV and low bulk density at low temperatures. The green additive development can effectively reduce environmental pollutants and upgrade wastes into resources, and achieve "3E", namely, environmental (non-polluting green additives), energy (biofuel), and circular economy (waste upgrade). In addition, the produced biochar has great potential in the fields of bioadsorbents and soil amendments.
In this study, a novel Type II deep eutectic solvent (DES) namely, choline chloride:copper(II) chloride dihydrate (ChCl:CuCl2·2H2O) was used to pretreat oil palm fronds (OPFs). The sequential pretreatment with alkaline hydrogen peroxide (0.25 vol%, 90 min) at ambient conditions and a Type II DES (90 °C, 3 h) at a later stage resulted in a delignification of 55.14% with high xylan (80.79%) and arabinan (98.02%) removals. The characterizations of pretreated OPFs confirmed the excellent performance of DES in OPF fractionation. Thus, the application of a Type II DES at ambient pressure and relatively lower temperature was able to improve the lignin and hemicellulose removals from OPFs.
The thermochemical processes such as gasification and co-gasification of biomass and coal are promising route for producing hydrogen-rich syngas. However, the process is characterized with complex reactions that pose a tremendous challenge in terms of controlling the process variables. This challenge can be overcome using appropriate machine learning algorithm to model the nonlinear complex relationship between the predictors and the targeted response. Hence, this study aimed to employ various machine learning algorithms such as regression models, support vector machine regression (SVM), gaussian processing regression (GPR), and artificial neural networks (ANN) for modeling hydrogen-rich syngas production by gasification and co-gasification of biomass and coal. A total of 12 machine learning algorithms which comprises the regression models, SVM, GPR, and ANN were configured, trained using 124 datasets. The performances of the algorithms were evaluated using the coefficient of determination (R2), root mean square error (RMSE), mean square error (MSE), and mean absolute error (MAE). In all cases, the ANN algorithms offer superior performances and displayed robust predictions of the hydrogen-rich syngas from the co-gasification processes. The R2 of both the Levenberg-Marquardt- and Bayesian Regularization-trained ANN obtained from the prediction of the hydrogen-rich syngas was found to be within 0.857-0.998 with low prediction errors. The sensitivity analysis to determine the effect of the process parameters on the model output revealed that all the parameters showed a varying level of influence. In most of the processes, the gasification temperature was found to have the most significant influence on the model output.
Biochar is a carbon-neutral solid fuel and has emerged as a potential candidate to replace coal. Meanwhile, spent coffee grounds (SCGs) are an abundant and promising biomass waste that could be used for biochar production. This study develops a biochar valorization strategy by mixing SCGs with hydrogen peroxide (H2O2) at a weight ratio of 1:0.75 to upgrade SCG biochar. In this dual pretreatment method, the H2O2 oxidative ability at a pretreatment temperature of 105 °C contributes to an increase in the higher heating value (HHV) and carbon content of the SCG biochars. The HHV and carbon content of biochar increase by about 6.5% and 7.8%, respectively, when compared to the unpretreated one under the same conditions. Maximized biochar's HHV derived via the Taguchi method is 30.33 MJkg-1, a 46.9% increase compared to the raw SCG, and a 6.5% increase compared to the unpretreated SCG biochar. The H2O2 concentration is 18% for the maximized HHV. A quantitative identification index of intensity of difference (IOD) is adopted to evaluate the contributive level of H2O2 pretreatment in terms of the HHV and carbon content. IOD increases with increasing H2O2 pretreatment temperature. Before torrefaction, SCGs' IOD pretreated at 50 °C is 1.94%, while that pretreated at 105 °C is 8.06%. This is because, before torrefaction, H2O2 pretreatment sufficiently weakens SCGs' molecular structure, resulting in a higher IOD value. The IOD value of torrefied SCGs (TSCG) pretreated at 105 °C is 10.71%, accounting for a 4.59% increase compared to that pretreated at 50 °C. This implies that TSCG pretreated by H2O2 at 105 °C has better thermal stability. For every 1% increase in IOD of TSCG, the carbon content of the biochar increases 0.726%, and the HHV increases 0.529%. Overall, it is demonstrated that H2O2 is a green and promising pretreatment additive for upgrading SCG biochar's calorific value, and torrefied SCGs can be used as a potential solid fuel to approach carbon neutrality.
In this study, computational simulations were used to investigate the performance of a carbon-doped boron nitride nanoribbon (BC2NNR) for hydrogen (H2) gas sensing at elevated temperatures. The adsorption energy and charge transfer were calculated when H2 was simultaneously attached to carbon, boron, and both boron and nitrogen atoms. The sensing ability was further analyzed considering the variations in current-voltage (I-V) characteristics. The simulation results indicated that the energy bandgap of H2 on carbon, boron, and both boron and nitrogen exhibited a marginal effect during temperature variations. However, significant differences were observed in terms of adsorption energy at a temperature of 500 K, wherein the adsorption energy was increased by 99.62% of that observed at 298 K. Additionally, the evaluation of charge transfer indicated that the strongest binding site was achieved at high adsorption energies with high charge transfers. Analysis of the I-V characteristics verified that the currents were considerably affected, particularly when a certain concentration of H2 molecules was added at the highest sensitivity of 15.02% with a bias voltage of 3 V. The sensitivity at 298 K was lower than those observed at 500 and 1000 K. The study findings can form the basis for further experimental investigations on BC2NNR as a hydrogen sensor.
Hydrogen (H2) is a possible energy transporter and feedstock for energy decarbonization, transportation, and chemical sectors while reducing global warming's consequences. The predominant commercial method for producing H2 today is steam methane reforming (SMR). However, there is still room for development in process intensification, energy optimization, and environmental concerns related to CO2 emissions. Reactors using metallic membranes (MRs) can handle both problems. Compared to traditional reactors, MRs operates at substantially lower pressures and temperatures. As a result, capital and operational costs may be significantly cheaper than traditional reactors. Furthermore, metallic membranes (MMs), particularly Pd and its alloys, naturally permit only H2 permeability, enabling the production of a stream with a purity of up to 99.999%. This review describes several methods for H2 production based on the energy sources utilized. SRM with CO2 capture and storage (CCUS), pyrolysis of methane, and water electrolysis are all investigated as process technologies. A debate based on a color code was also created to classify the purity of H2 generation. Although producing H2 using fossil fuels is presently the least expensive method, green H2 generation has the potential to become an affordable alternative in the future. From 2030 onward, green H2 is anticipated to be less costly than blue hydrogen. Green H2 is more expensive than fossil-based H2 since it uses more energy. Blue H2 has several tempting qualities, but the CCUS technology is pricey, and blue H2 contains carbon. At this time, almost 80-95% of CO2 can be stored and captured by the CCUS technology. Nanomaterials are becoming more significant in solving problems with H2 generation and storage. Sustainable nanoparticles, such as photocatalysts and bio-derived particles, have been emphasized for H2 synthesis. New directions in H2 synthesis and nanomaterials for H2 storage have also been discussed. Further, an overview of the H2 value chain is provided at the end, emphasizing the financial implications and outlook for 2050, i.e., carbon-free H2 and zero-emission H2.
Ganoderma is a well-known medicinal macrofungal genus, of which several species have been thoroughly studied from the medicinal perspective, but most species are rarely involved in. In this study, we focus on the polysaccharides extracted from Ganoderma boninense and their antioxidant activity. Ganoderma boninense is a serious pathogen of oil palms that are cultivated commercially in Southeast Asia. Response surface methodology was conducted to optimize the liquid medium composition, and the mycelia biomass reached 7.063 g/L, that is, 1.4-fold compared with the seed medium. The crude and purified polysaccharides extracted from the fermentation broth showed well 1,1-diphenyl-2-picrylhydrazyl and 2,2'-azino-bis-3-ethylbenzothiazoline-6-sulfonic acid radical scavenging abilities, and the scavenging abilities of purified polysaccharides reached 94.47 % and 99.88 %, respectively. Six fractions of polysaccharides were extracted and purified from fruiting bodies, mycelia and fermentation broth separately with the elution buffers of distilled water and 0.1 M NaCl solution. Generally, the polysaccharides from fruiting bodies showed stronger protective effect on H2O2-induced HepG2 cell oxidative damage than other fractions. A total of five to seven monosaccharides were identified in the six fractions of polysaccharides. The correlation analysis revealed that the content of fucose was significantly correlated with the antioxidant activity of polysaccharides, while xylose showed negative correlation results. In summary, the polysaccharides from G. boninense have a potential to be used as natural antioxidants.
The current work investigated emerging fields for generating and consuming hydrogen and synthetic Fischer-Tropsch (FT) fuels, especially from detrimental greenhouse gases, CO2 and CH4. Technologies for syngas generation ranging from partial oxidation, auto-thermal, dry, photothermal and wet or steam reforming of methane were adequately reviewed alongside biomass valorisation for hydrogen generation, water electrolysis and climate challenges due to methane flaring, production, storage, transportation, challenges and opportunities in CO2 and CH4 utilisation. Under the same conditions, dry reforming produces more coke than steam reforming. However, combining the two techniques produces syngas with a high H2/CO ratio, which is suitable for producing long-chain hydrocarbons. Although the steam methane reforming (SMR) process has been industrialised, it is well known to consume significant energy. However, coke production via catalytic methane decomposition, the prime hindrance to large-scale implementation of these techniques for hydrogen production, could be addressed by coupling CO with CO2 conversion to alter the H2/CO ratio of syngas, increasing the reaction temperatures in dry reforming, or increasing the steam content fed in steam reforming. Optimised hydrogen production and generation of green fuels from CO2 and CH4 can be achieved by implementing these strategies.