Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Activation of H₂S by Atomic Cr, Mn, and Fe: Matrix Infrared Spectra and Quantum Chemical Calculations.

ABSTRACT: Hydrogen sulfide is toxic and corrosive gas abundantly available in nature. The activation of hydrogen sulfide to produce hydrogen and elemental sulfur is of great significance for possible applications in toxic pollutant control and hydrogen energy regeneration. The activation of H₂S by transition metal atoms (M = Cr, Mn, and Fe) has been studied by low-temperature matrix isolation infrared spectroscopy and quantum chemical calculations. Experimental and theoretical results indicate that the reaction between ground-state M atoms and H₂S is inhibited by the repulsive interactions between the reactants. After being excited upon photolysis, the corresponding excited-state M atoms react with H₂S molecules spontaneously. The produced insertion product HMSH further decomposed to metal sulfides upon full-arc mercury lamp irradiation by the splitting of hydrogen.

SUBMITTER: Zhao J

PROVIDER: S-EPMC9404174 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Activation of H2S by Atomic Cr, Mn, and Fe: Matrix Infrared Spectra and Quantum Chemical Calculations.

Zhao Jie J Wang Xuefeng X

ACS omega 20220810 33

Hydrogen sulfide is toxic and corrosive gas abundantly available in nature. The activation of hydrogen sulfide to produce hydrogen and elemental sulfur is of great significance for possible applications in toxic pollutant control and hydrogen energy regeneration. The activation of H2S by transition metal atoms (M = Cr, Mn, and Fe) has been studied by low-temperature matrix isolation infrared spectroscopy and quantum chemical calculations. Experimental and theoretical results indicate ...[more]

PMID: 36033681

Similar Datasets

F2BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation.

Project description:Reactions of laser-ablated B and Al atoms with BF3 have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F2BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F-11B-F stretch modes are at 1336.9 and 1202.4 cm-1 for F211B11BF and at 1281.5 and 1180.8 cm-1 for F211BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F2BBF and F2BAlF molecules. The bonding difference between boron and aluminum complexes reveals interesting chemistries, and the FB species stabilization by a main group atom was first observed in this article.

| S-EPMC9867038 | biostudies-literature

Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters.

Project description:The choice of Gaussian basis functions for computing the ground-state properties of molecules and clusters, employing wave function-based electron-correlated approaches, is a well-studied subject. However, the same cannot be said when it comes to the excited-state properties of such systems, in general, and optical properties, in particular. The aim of the present study is to understand how the choice of basis functions affects the calculations of linear optical absorption in clusters, qualitatively and quantitatively. For this purpose, we have calculated linear optical absorption spectra of several small charged and neutral clusters, namely, Li2, Li3, Li4, B2 +, B3 +, Be2 +, and Be3 +, using a variety of Gaussian basis sets. The calculations were performed within the frozen-core approximation, and a rigorous account of electron correlation effects in the valence sector was taken by employing various levels of configuration interaction (CI) approach both for the ground and excited states. Our results on the peak locations in the absorption spectra of Li3 and Li4 are in very good agreement with the experiments. Our general recommendation is that for excited-state calculations, it is very important to utilize those basis sets which contain augmented functions. Relatively smaller aug-cc-pVDZ basis sets also yield high-quality results for photoabsorption spectra and are recommended for such calculations if the computational resources are limited.

| S-EPMC9798528 | biostudies-literature

Au19M (M=Cr, Mn, and Fe) as magnetic copies of the golden pyramid.

Project description:An investigation on structure, stability, and magnetic properties of singly doped Au19M (M=Cr, Mn, and Fe) clusters is carried out by means of density functional theory calculations. The studied clusters prefer forming magnetic versions of the unique tetrahedral Au20. Stable sextet Au19Cr is identified as the least reactive species and can be qualified as a magnetic superatom. Analysis on cluster electronic structures shows that the competition between localized and delocalized electronic states governs the stability and magnetic properties of Au19M clusters.

| S-EPMC5700080 | biostudies-literature

Magnetic, electrical and mechanical properties of Fe40Mn40Co10Cr10 high entropy alloy.

Project description:A prototypical, single-phase, and non-equiatomic high entropy alloy Fe40Mn40Co10Cr10 has been mechanically deformed at room and cryogenic temperatures. Plastic deformation was accommodated via crystallographic slip at room temperature while transformation induced plasticity (TRIP) has been observed in samples deformed at 77 K. The stress-induced martensitic transformation occurred from face-centered cubic (FCC) to hexagonal close-packed (HCP) structures. A detailed electron backscatter diffraction analysis was utilized to detect phase change and evaluate the evolution of the HCP phase volume fraction as a function of plastic strain. Physical properties of undeformed and deformed samples were measured to elucidate the effect of deformation-induced phase transitions on the magnetic and electrical properties of Fe40Mn40Co10Cr10 alloy. Relatively small magnetic moments along with non-saturating magnetic field dependencies suggest that the ground state in the considered material is ferrimagnetic ordering with coexisting antiferromagnetic phase. The temperature evolution of the coercive fields has been revealed for all samples. The magnitudes of the coercive fields place the considered system into the semi-hard magnetic alloys category. The temperature dependence of the zero-field cooled (ZFC) and field cooled (FC) magnetization was measured for all samples in the low field regime and the origin of irreversibility in ZFC/FC curves was discussed. Besides, the temperature dependence of the resistivity in all samples was measured and the possible conduction mechanisms were discussed.

| S-EPMC8044135 | biostudies-literature

Realizing Room-Temperature Resonant Tunnel Magnetoresistance in Cr/Fe/MgAl2O4 Quasi-Quantum Well Structures.

Project description:The quantum well (QW) realizes new functionalities due to the discrete electronic energy levels formed in the well-shaped potential. Magnetic tunnel junctions (MTJs) combined with a quasi-QW structure of Cr/ultrathin-Fe/MgAl2O4(001)/Fe, in which the Cr quasi-barrier layer confines Δ 1 up-spin electrons to the Fe well, are prepared with perfectly lattice-matched interfaces and atomic layer number control. Resonant peaks are clearly observed in the differential conductance of the MTJs due to the formation of QWs. Furthermore, enhanced tunnel magnetoresistance (TMR) peaks at the resonant bias voltages are realized for the MTJs at room temperature, i.e., it is observed that TMR ratios at specific and even high bias-voltages (V bias) are larger than zero-bias TMR ratios for the MTJs with odd Fe atomic layers, in contrast to the earlier experimental studies. In addition, a new finding in this study is unique sign changes in the temperature coefficient of resistance (TCR) depending on the Fe thickness and V bias, which is interpreted as a signature of the QW formation of Δ1 symmetry electronic states. The present study suggests that the spin-dependent resonant tunneling via the QWs formed in Cr/ultrathin-Fe/MgAl2O4/Fe structures should open a new pathway to achieve a large TMR at practically high V bias.

| S-EPMC6794625 | biostudies-literature

First-Principles Calculations of Luminescence Spectra of Real-Scale Quantum Dots.

Project description:The luminescence line shape is an important feature of semiconductor quantum dots (QDs) and affects performance in various optical applications. Here, we report a first-principles method to predict the luminescence spectrum of thousands of atom QDs. In our approach, neural network potential calculations are combined with density functional theory calculations to describe exciton-phonon coupling (EPC). Using the calculated EPC, the luminescence spectrum is evaluated within the Franck-Condon approximation. Our approach results in the luminescence line shape for an InP/ZnSe core/shell QD (3406 atoms) that exhibits excellent agreement with the experiments. From a detailed analysis of EPC, we reveal that the coupling of both acoustic and optical phonons to an exciton are important in determining the spectral line shapes of core/shell QDs, which is in contrast with previous studies. On the basis of the present simulation results, we provide guidelines for designing high-performance core/shell QDs with ultrasharp emission spectra.

| S-EPMC9888616 | biostudies-literature

Two-Dimensional Transition Metal Boride TMB12 (TM = V, Cr, Mn, and Fe) Monolayers: Robust Antiferromagnetic Semiconductors with Large Magnetic Anisotropy.

Project description:Currently, two-dimensional (2D) materials with intrinsic antiferromagnetism have stimulated research interest due to their insensitivity to external magnetic fields and absence of stray fields. Here, we predict a family of stable transition metal (TM) borides, TMB12 (TM = V, Cr, Mn, Fe) monolayers, by combining TM atoms and B12 icosahedra based on first-principles calculations. Our results show that the four TMB12 monolayers have stable antiferromagnetic (AFM) ground states with large magnetic anisotropic energy. Among them, three TMB12 (TM=V, Cr, Mn) monolayers display an in-plane easy magnetization axis, while the FeB12 monolayer has an out-of-plane easy magnetization axis. Among them, the CrB12 and the FeB12 monolayers are AFM semiconductors with band gaps of 0.13 eV and 0.35 eV, respectively. In particular, the AFM FeB12 monolayer is a spin-polarized AFM material with a Néel temperature of 125 K. Moreover, the electronic and magnetic properties of the CrB12 and the FeB12 monolayers can be modulated by imposing external biaxial strains. Our findings show that the TMB12 monolayers are candidates for designing 2D AFM materials, with potential applications in electronic devices.

| S-EPMC10745289 | biostudies-literature

Removal of Cr(vi) in wastewater by Fe-Mn oxide loaded sludge biochar.

Project description:Sludge biochar loaded with Fe-Mn oxides (FMBC) was prepared and employed to remove Cr(vi) from wastewater. The influences of solution pH, co-existing ion, contact time, adsorption temperature and Cd(vi) concentrations on removing Cr(vi) by FMBC were investigated. The Cr(vi) adsorption on FMBC had strong pH dependence. Additionally, Na+, Mg2+, Ca2+, SiO32-, NO3- and Cl- ions exhibited no influence on Cr(vi) removal efficiency for FMBC, whereas there were inhibition effects of Pb2+, Cu2+, Ni2+, CO32-, SO42-, and PO43- on removing Cr(vi). The Cr(vi) adsorption from solution for FMBC was well described by models of pseudo-second-order and Langmuir, and the largest Cr(vi) removal capacity of FMBC reached 172.3 mg g-1. FMBC had good capacity for treating electroplating wastewater and mineral dissolving wastewater containing Cr(vi). After five regenerations, the 50 and 5 mg L-1 Cr(vi) removing efficiency of FMBC was 82.34% and 97.68%, respectively. The Cr(vi) removal for FMBC involved adsorption-reduction and re-adsorption of Cr(iii) generated by reduction. These results indicated that FMBC has good prospects for remediating Cr(vi)-containing wastewater.

| S-EPMC11009720 | biostudies-literature

Half metallicity in Cr substituted Fe2TiSn.

Project description:Band structure tailoring has been a great avenue to achieve the half-metallic electronic ground state in materials. Applying this approach to the full Heusler alloy Fe2TiSn, Cr is introduced systematically at Ti site that conforms to the chemical formula [Formula: see text]Sn. Compositions so obtained have been investigated for its electronic, magnetic, and electrical transport properties with an aim to observe the half-metallic ferromagnetic ground state, anticipated theoretically for Fe2CrSn. Our experimental study using synchrotron X-ray diffraction reveals that only compositions with [Formula: see text] 0.25 yield phase pure L2[Formula: see text] cubic structures. The non-magnetic ground state of Fe2TiSn gets dramatically affected upon inclusion of Cr giving rise to a localized magnetic moment in the background of Ruderman-Kittel-Kasuya-Yosida (RKKY) correlations. The ferromagnetic interactions begin to dominate for x = 0.25 composition. Results of its resistivity and magnetoresistance (MR) measurement point towards a half-metallic ground state. The calculation of exchange coupling parameter, [Formula: see text], and orbital projected density of states that indicate a change in hybridization between 3d and 5p orbital, support the observations made from the study of local crystal structure made using the extended X-ray absorption fine structure spectroscopy. Our findings here highlight an interesting prospect of finding half-metallicity via band structure tailoring for wide application in spintronics devices.

| S-EPMC7803981 | biostudies-literature

Cyanides, Isocyanides, and Hydrides of Zn, Cd and Hg from Metal Atom and HCN Reactions: Matrix Infrared Spectra and Electronic Structure Calculations.

Project description:Zinc and cadmium atoms from laser ablation of the metals and mercury atoms ablated from a dental amalgam target react with HCN in excess argon during deposition at 5 K to form the MCN and MNC molecules and CN radicals. UV irradiation decreases the higher energy ZnNC isomer in favor of the lower energy ZnCN product. Cadmium and mercury atoms produce analogous MCN primary molecules. Laser ablation of metals also produces plume radiation which initiates H-atom detachment from HCN. The freed H atom can add to CN radical to produce the HNC isomer. The argon matrix also traps the higher energy but more intensely absorbing isocyanide molecules. Further reactions with H atoms generate HMCN and HMNC hydrides, which can be observed by virtue of their C-N stretches and intense M-H stretches. Computational modeling of IR spectra and relative energies guides the identification of reaction products by providing generally reliable frequency differences within the Zn, Cd and Hg family of products, and estimating isotopic shifts using to 13 C and 15 N isotopic substitution for comparison with experimental data.

| S-EPMC8518711 | biostudies-literature