Artykuły w czasopismach: „Valance (Theoretical chemistry)”

1

Ming-Dan, Chen, i Hu Sheng-Zhi. "Study on the Bond Valance Parameters Related to Lanthanoid". Acta Physico-Chimica Sinica 18, nr 12 (2002): 1104–9. http://dx.doi.org/10.3866/pku.whxb20021210.

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Kassaee, M. Z., S. Arshadi, B. N. Haerizade i E. Vessally. "Electronic effects on 1H-azepines valance tautomerization: an ab initio comparative study". Journal of Molecular Structure: THEOCHEM 731, nr 1-3 (październik 2005): 29–37. http://dx.doi.org/10.1016/j.theochem.2005.02.087.

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Deng, J. K., G. Q. Li, F. Wang, G. L. Su, C. G. Ning, T. Zhang, X. G. Ren, Y. Wang i Y. Zheng. "The outer valance orbital electron densities of cyclopentane by binary (e,2e) spectroscopy". Journal of Chemical Physics 120, nr 21 (czerwiec 2004): 10009–14. http://dx.doi.org/10.1063/1.1737296.

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Guan, Xiangjiu, Shichao Zong, Li Tian, Yazhou Zhang i Jinwen Shi. "Construction of SrTiO3–LaCrO3 Solid Solutions with Consecutive Band Structures for Photocatalytic H2 Evolution under Visible Light Irradiation". Catalysts 12, nr 10 (27.09.2022): 1123. http://dx.doi.org/10.3390/catal12101123.

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SrTiO3–LaCrO3 continuous solid solutions with LaCrO3 content ranging from 0.00 to 1.00 were prepared via a polymerized complex method. The light absorption ability of SrTiO3 was improved by the consecutive tuning of the bandgap upon the introduction of LaCrO3 (up to 570 nm). The solid solutions exhibited significantly enhanced photocatalytic activities for H2 evolution under visible light irradiation, with an optimized H2 evolution rate of 1368 μmol h−1 g−1 obtained when LaCrO3 content was 0.10 (with 1 wt% Pt as cocatalyst), corresponding to an apparent quantum yield of 3.68% at 400 nm. Supported by comprehensive characterization, the improved photocatalytic performance was attributed to the simultaneously adjusted conduction band and valance band originating from the hybridization of Cr 3d, Ti 3d and O 2p orbitals, as well as the accelerated separation and migration of photogenerated charge carriers derived from the distortion of TiO6 octahedra.

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Wang, Gang, Jinju Zheng, Boyi Xu, Chaonan Zhang, Yue Zhu, Zhi Fang, Zuobao Yang, Ming-Hui Shang i Weiyou Yang. "Tailored Electronic Band Gap and Valance Band Edge of Nickel Oxide via p-Type Incorporation". Journal of Physical Chemistry C 125, nr 13 (24.03.2021): 7495–501. http://dx.doi.org/10.1021/acs.jpcc.1c01463.

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Cao, Xiaochun, Ruihua Cheng, Zhen Liu, Lisong Wang, Qi Dong, Xuelian He i Boping Liu. "DFT and PIO study of the influences of Mo valance state and surface hydroxyl on supported-MoOx catalysts for ethylene polymerization". Journal of Molecular Catalysis A: Chemical 321, nr 1-2 (14.04.2010): 50–60. http://dx.doi.org/10.1016/j.molcata.2010.01.018.

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Manjula, Saravanan, Chinnasamy Kalaiarasi, Mysore S. Pavan, Venkatesha R. Hathwar i Poomani Kumaradhas. "Charge density and electrostatic potential of hepatitis C anti-viral agent andrographolide: an experimental and theoretical study". Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, nr 6 (23.11.2018): 693–704. http://dx.doi.org/10.1107/s2052520618014981.

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Andrographolide (AGH) is a hepatitis C anti-viral agent which targets the host cell by covalently binding with the NF-κBreceptor. The experimental electron density distribution study of AGH has been carried out from high-resolution X-ray diffraction data collected at 110.2 (3) K. The unit-cell packing of AGH was stabilized by strong O—H...O and weak C—H...O types of intermolecular interactions. The dissociation energy of the strong hydrogen bond O2—H22...O1 is very high, 32 kJ mol−1. The percentage occupancy of H...H interactions is found to be maximum (68.5%) when it comparing with the other types of interactions occurring in the AGH crystalline phase. The atomic valance index (V topo) of the C16 atom is low compared with other carbon atoms; this shows that C16 could be the possible reactive location of the AGH molecule. All atoms in the OH groups have very low V topo values; this indicates their role in strong hydrogen bonding interactions. The electrostatic potential (ESP) surface of AGH shows the polarization of the C16=C17 bond and ESP contour map shows several maxima at the vicinity of the C16 atom; these results strongly demonstrate that the C16 atom is the reactive location of the AGH molecule. The molecular covalent docking analysis of AGH with the NF-κB receptor has been performed and confirmed this result. The highly electronegative region around γ-butyrolactone can be helpful for initial alignment of the AGH molecule in NF-κB receptor active site. The atomic volumes of the hydrogen atoms which participate in the H...H interaction are found to be low.

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Lee, Yuan-Gee, Ya-Tian Hou i Yu-Ching Weng. "Amperometric Oxygen Sensor Based on Bimetallic Pd-Cu/C Electrocatalysts". Catalysts 11, nr 10 (29.09.2021): 1189. http://dx.doi.org/10.3390/catal11101189.

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A laminated Pd-Cu alloy/C/Nafion multilayer was prepared to sense O2 atmosphere in a metal-air structure. As a matrix, palladium was doped with various amounts of copper to conduct a preliminary test with optimum response, and four compositions, Pd, Pd8Cu2, Pd6Cu4, and Pd5Cu5, were selected as the candidate electrodes. It was found that the Pd6Cu4/C electrode showed higher sensitivity for all the electrodes. According to the phase identification of X-ray diffraction and X-ray photoelectron spectroscopy tests, the high sensitivity was attributed to the doped Cu, which was merged into the Pd matrix to repel the Pd out of the matrix as a Pd-skin layer on the surface. In the Pd-Cu alloy, the Cu site served as a template reaction site to break the O-O bond and reduce the interaction force of adsorbated oxygen on the Pd site. During the oxygen reduction reaction, not only did the decomposition of O2 molecules occur on the electrode, but the electrode itself proceeded with a phase transformation to high valance of oxide, PdO3. The sensing potential for O2 sensing was determined by polarization curves in which the flat region resulting from a diffusion-control was adopted. Chronoamperometric measurements were employed to construct calibration curves for the selected electrodes. A successive response was measured to test the endurance, which showed appreciable sensitivity decay. We also tested the selectivity by introducing a series of disturbance gases, CO, SO2, and NO2, in which the Pd6Cu4 electrode prevailed over the other electrodes.

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Simfukwe, Joseph, Refilwe Edwin Mapasha, Artur Braun i Mmantsae Diale. "Ab Initio Studies of Bimetallic-Doped {0001} Hematite Surface for Enhanced Photoelectrochemical Water Splitting". Catalysts 11, nr 8 (3.08.2021): 940. http://dx.doi.org/10.3390/catal11080940.

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First-principles calculations based on density functional theory (DFT) were carried out to study the energetic stability and electronic properties of a bimetallic-doped α-Fe2O3 photoanode surface with (Zn, Ti) and (Zn, Zr) pairs for enhanced PEC water splitting. The doped systems showed negative formation energies under both O-rich and Fe-rich conditions which make them thermodynamically stable and possible to be synthesised. It is found that in a bimetallic (Zn, Ti)-doped system, at a doping concentration of 4.20% of Ti, the bandgap decreases from 2.1 eV to 1.80 eV without the formation of impurity states in the bandgap. This is favourable for increased photon absorption and efficient movement of charges from the valance band maximum (VBM) to the conduction band minimum (CBM). In addition, the CBM becomes wavy and delocalised, suggesting a decrease in the charge carrier mass, enabling electron–holes to successfully diffuse to the surface, where they are needed for water oxidation. Interestingly, with single doping of Zr at the third layer (L3) of Fe atoms of the {0001} α-Fe2O3 surface, impurity levels do not appear in the bandgap, at both concentrations of 2.10% and 4.20%. Furthermore, at 2.10% doping concentration of α-Fe2O3 with Zr, CBM becomes delocalised, suggesting improved carrier mobility, while the bandgap is altered from 2.1 eV to 1.73 eV, allowing more light absorption in the visible region. Moreover, the photocatalytic activities of Zr-doped hematite could be improved further by codoping it with Zn because Zr is capable of increasing the conductivity of hematite by the substitution of Fe3+ with Zr4+, while Zn can foster the surface reaction and reduce quick recombination of the electron–hole pairs.

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Pal, Sachindranath, Anil Kumar Barik, Samik Gupta, Somnath Roy, Tarak Nath Mandal, Arijit Hazra, Mohamed Salah El Fallah i in. "Anion dependent formation of linear trinuclear mixed valance cobalt(III/II/III) complexes and mononuclear cobalt(III) complexes of a pyrazole derived ligand – Synthesis, characterization and X-ray structures". Polyhedron 27, nr 1 (styczeń 2008): 357–65. http://dx.doi.org/10.1016/j.poly.2007.09.037.

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Levy-Gigi, Einat, Reut Donner i George A. Bonanno. "Free Your Mind: Emotional Expressive Flexibility Moderates the Effect of Stress on Post-Traumatic Stress Disorder Symptoms". International Journal of Molecular Sciences 21, nr 15 (28.07.2020): 5355. http://dx.doi.org/10.3390/ijms21155355.

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Servicemen are exposed to high levels of stress as part of their daily routine, however, studies which tested the relationship between stress and clinical symptoms reached inconsistent results. The present study examines the role of expressive flexibility, which was determined according to the ability to enhance or suppress either negative or positive emotional expression in conflictual situations, as a possible moderator between stress and Post-Traumatic Stress Disorder (PTSD) symptoms. A total of 82 active-duty firefighters (all men, age range = 25–66, M = 33.59, SD = 9.56, range of years in duty service = 2–41, M = 14.37, SD = 11.79), with different duty-related repeated traumatic exposure, participated in the study. We predicted and found that firefighters with low, but not high, expressive flexibility showed a significant positive correlation between duty-related traumatic exposure and PTSD symptomology (t(81) = 3.85, p < 0.001). Hence, the greater the exposure the higher level of symptoms they exhibited. In addition, we found a difference between the moderating roles of suppressing positive and negative emotional expression, as high but not low, ability to suppress the expression of negative emotions (t(81) = 1.76, p > 0.05), as low but not high, ability to suppress the expression of positive emotions (t(81) = 1.6, p > 0.05), served as a protective factor in buffering the deleterious effect of repeated traumatic exposure. The results provide a pivotal support for the growing body of evidence that a flexible emotional profile is an adaptive one, in dealing with negative life events. However, while there is a need to update behavior, the direction of the adaptive update may differ as a function of valance.

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12

Ladislav, Valach. "Integrating Psychotherapy and Occupational Counselling in Family Projects: An Action Theoretical View." Psychology and Mental Health Care 3, nr 1 (7.03.2019): 01–07. http://dx.doi.org/10.31579/2637-8892/009.

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The current career understanding develops away from institutionally outlined career track to informal personal and socially shared career conceptualization. Richardson (2002, 1993) suggested that occupational counselling and psychotherapy should become more integrated and thus better address this issue. We propose that we need a new conceptualization which would see career and occupational projects as being constructed in the personal and social processes and could provide a new basis for counselling integrating occupational counselling, psychotherapy and dealing with joint processes on a basis common to all three views. The core of this conceptualization is the idea of goal-directed system processes organized in action, projects and career, which are related to a number of issues such as occupational career, but also mental and physical health and relationships (Domene, Valach, & Young, 2015; Valach, Young, & Lynam, 2002; Young, Valach, & Collin, 2002). This conceptualization will be outlined, several cases will be described in which the intertwining of various issues asking for occupational, therapeutical and family related intervention is visible and, finally, a brief quantitative and qualitative overview will be provided of the occurrence of the occupational, life and suicide related joint issues in 40 interviews with patients after a non-fatal suicide action (Valach, Young, & Michel, 1997).

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13

Pancheri, Francesco Q., i Luis Dorfmann. "STRAIN-CONTROLLED BIAXIAL TENSION OF NATURAL RUBBER: NEW EXPERIMENTAL DATA". Rubber Chemistry and Technology 87, nr 1 (1.03.2014): 120–38. http://dx.doi.org/10.5254/rct.13.87902.

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ABSTRACT We present a new experimental method and provide data showing the response of 40A natural rubber in uniaxial, pure shear, and biaxial tension. Real-time biaxial strain control allows for independent and automatic variation of the velocity of extension and retraction of each actuator to maintain the preselected deformation rate within the gage area of the specimen. We also focus on the Valanis–Landel hypothesis that is used to verify and validate the consistency of the data. We use a three-term Ogden model to derive stress–stretch relations to validate the experimental data. The material model parameters are determined using the primary loading path in uniaxial and equibiaxial tension. Excellent agreement is found when the model is used to predict the response in biaxial tension for different maximum in-plane stretches. The application of the Valanis–Landel hypothesis also results in excellent agreement with the theoretical prediction.

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14

Ogden, R. W. "Recent Advances in the Phenomenological Theory of Rubber Elasticity". Rubber Chemistry and Technology 59, nr 3 (1.07.1986): 361–83. http://dx.doi.org/10.5254/1.3538206.

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Abstract We have shown that representations for the strain-energy function in terms of the stretches λ1, λ1, λ1, with particular reference to the Valanis-Landel hypothesis, provide a very good correspondence between theoretical stress-deformation relations and existing experimental data for a variety of different deformations of rubberlike materials. The stress-deformation relations themselves have a simple structure which makes for clear interpretation of the experimental results. As was emphasized in Section II.B., however, more data from biaxial tests on rubberlike materials of varying constitution are needed to support those already available. Also, further data from a variety of different experiments in which inhomogeneous deformations occur would be valuable. Finally, with reference to the effects of compressibility, data relating to volume changes—possibly from biaxial tests in the presence of hydrostatic pressure—would enable a more systematic approach to the construction of strain-energy functions for compressible materials to be pursued.

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15

Wen, Liping, i Baoshun Liu. "Kinetic pathways of sub-bandgap induced electron transfer in Ag/TiO₂ and the effect on isopropanol dehydrogenation under gaseous conditions". Physical Chemistry Chemical Physics, 2024. http://dx.doi.org/10.1039/d3cp05897b.

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Cao, Jin, Dongdong Zhang, Yilei Yue, Xuelin Yang, Chenwu Yang, Jingjing Niu, Zhiyuan Zeng i in. "Unveiling the X‐Ray Absorption Chemistry of H_3.78V₆O₁₃ Cathode for Aqueous Zinc‐Ion Batteries". Advanced Functional Materials, wrzesień 2023. http://dx.doi.org/10.1002/adfm.202307270.

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AbstractThe low cost and intrinsic safety of rechargeable aqueous zinc‐ion batteries (ZIBs) contribute to their significant potential in grid‐level energy storage systems. However, the limited cathode options still hinder the development of ZIBs, which always delivers poor rate capacities and cycling stability. Herein, Monoclinic phase H3.78V6O13 microspheres with a stable internal framework and intrinsic metallic properties as a high‐performance cathode for ZIBs are proposed and utilized. The reversible Zn2+insertion/de‐insertion mechanism in H3.78V6O13through ex situ X‐ray diffraction, X‐ray absorption near‐edge structure, and in situ Raman involves the enlargement/shrink of interplanar distance, the decrease/increase of the V valance, and the open/recombine of V─O/V─V bonds. Further, experiments and theoretical calculations elucidate the superior electrochemical performance and extraordinary reaction kinetics in H3.78V6O13. The as‐prepared H3.78V6O13 cathode delivers high specific capacity of 406 mAh g–1 at 0.1 A g–1, excellent structure stability with 100% manifested after 120 cycles at 0.5 A g–1, 72.9% retained after 15 000 cycles at 10 A g–1. This research offers distinctive perspectives on the development of high‐performance cathode materials for ZIBs and enhances the understanding of the electrochemical reaction mechanisms of vanadium oxides.

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Manjula, Selvam, Ganesan Sivakumar, Panneerselvam Dhamodharan, Ayyar Dinesh, Saravana Kumar Jaganathan i Manikandan Ayyar. "Hydrothermal synthesis of Cu₂CoSnS₄ nanoparticles: characterization and their applications of electrochemical, antibacterial and photocatalytic performances". Zeitschrift für Physikalische Chemie, 3.01.2024. http://dx.doi.org/10.1515/zpch-2023-0428.

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Abstract A hydrothermal technique was used to successfully synthesize tetragonal Cu2CoSnS4 (CCTS) nanoparticles and investigate the effect of various thiourea concentrations on structural, morphological and optical properties. XRD analysis revealed the formation of tetragonal CCTS nanoparticles and the average crystallite size (nm) varied from 26 to 40 nm. The Raman studies confirmed the vibrational modes of the CCTS nanoparticles. The FE-SEM images revealed that the thiourea concentrations induced morphological changes in the CCTS nanoparticles, which exhibited the nanosheets changing into spherical structures. TEM images indicated that the CCTS sample had a spherical structure and the SAED pattern demonstrated a polycrystalline nature. The valance states of metallic species, such as Cu+ and Co2+ were further confirmed by XPS. The optical band gap (1.53 eV) was calculated from UV–Visible data and the obtained bandgap value from the literature. The electrochemical measurements of the CCTS TU-10 electrode exhibited pseudocapacitive behavior with a notable specific capacitance of 198 Fg−1 at a scan rate of 10 mV/S along with favorable electrocatalytic activity. In the photocatalytic application, when compared to MB dye (78 %), the CCTS catalyst was found to have a higher degradation efficiency toward CV dye (84 %). For antibacterial studies, the Vibrio parahaemolyticus bacteria exhibited the maximum zone of inhibition at 20 mm for 100 μg/ml. Finally, the experimental results suggested that the synthesized CCTS nanoparticles had better electrochemical, photocatalytic, and antibacterial properties.

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Hepting, Matthias, Mark P. M. Dean i Wei-Sheng Lee. "Soft X-Ray Spectroscopy of Low-Valence Nickelates". Frontiers in Physics 9 (22.12.2021). http://dx.doi.org/10.3389/fphy.2021.808683.

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Low-valence nickelates—including infinite-layer (IL) and trilayer (TL) compounds—are longstanding candidates for mimicking the high-temperature superconductivity of cuprates. A recent breakthrough in the field came with the discovery of superconductivity in hole-doped IL nickelates. Yet, the degree of similarity between low-valence nickelates and cuprates is the subject of a profound debate for which soft x-ray spectroscopy experiments at the Ni L- and O K-edge provided critical input. In this review, we will discuss the essential elements of the electronic structure of low-valance nickelates revealed by x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS). Furthermore, we will review magnetic excitations observed in the RIXS spectra of IL and TL nickelates, which exhibit characteristics that are partly reminiscent of those of cuprates.

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Idrissi, Samira, Abderrahim Jabar i Lahoucine Bahmad. "Origin of semiconductor and half‐metallic behaviors in the perovskite materials RbXF₃ (X = Co, Mn, Fe or V): A GGA + U approach". International Journal of Quantum Chemistry 124, nr 2 (11.01.2024). http://dx.doi.org/10.1002/qua.27341.

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AbstractIn this paper, we study and discuss the structural, and electronic properties of the RbXF3 (X = Co, Mn, V or Fe) Perovskite Materials using the Density Functional Theory (DFT). Also, the origin of both semi‐conductor (SM) and half‐metallic (HM) characters have been outlined. The density functional theory (DFT) has been applied to illustrate the physical properties of the RbXF3 (X = Co, Mn, Fe or V) perovskite materials. The generalized gradient approximation introduced by Perdew–Burke and Ernzerhof (GGA‐PBE) with Hubbard correction has been used for modeling the physical properties of the RbXF3 (X = Co, Mn, V or Fe) perovskite compounds. The total and partial densities of states of each solar perovskite RbVF3 (X = Co, Mn, Fe or V) material have been illustrated and discussed. In addition, the contribution of the different elements: Rb, Co, Mn, Fe, V and F, has been investigated revealing the most contributing ones in the valance and conduction bands. The magnetic behavior of the studied solar perovskites RbVF3 (X = Co, Mn, Fe or V) materials, has been outlined. It is found that the perovskites RbCoF3 and RbFeF3 are half‐metallic, while the materials RbMnF3 and RbVF3 exhibit a semi‐conductor behavior.

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Nishkala, K. R., Rajat Radhakrishna Rao, Srinivas Mutalik i Mamatha D. Daivajna. "Effect of La substitution on the structural and chemical properties of Barium hexaferrite via Mossbauer spectroscopy". Hyperfine Interactions 244, nr 1 (14.02.2023). http://dx.doi.org/10.1007/s10751-023-01818-5.

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AbstractM-type Barium hexaferrite is a famous hard magnetic material with a hexagonal crystal structure. La substituted Barium hexaferrite, Ba(1-x)La(x)Fe12O19, (where, x = 0.25 and 0.30) were synthesized using ball milling followed by sintering at 1300 °C for 5 hours. X-ray diffraction patterns reveal the formation of a single-phase magnetoplumbite structure of barium hexaferrite, which belongs to the P63/mmc space group. Mossbauer spectroscopic studies were carried out to study the magnetic phase, the effect of La doping on the valency of the Fe atom, and charge distribution in the prepared samples. Mossbauer spectra is fitted using 5 sextets, shows there is 5 sublattices present in the system. From the fitting of Mossbauer spectrum, it is observed that, there is no formation of Fe2+ ion even if the doping levels are as high as 30%, as it is expected that Fe3+ ion changes its valance to maintain the charge neutrality. However, there is an increase in s-electron density for number of sites with doping. Quadrupole splitting values shows spherical charge distribution for all the sublattices except 2b, due to asymmetric nature of bipyramidal site. Slightly varied magnetic hyperfine splitting values are observed for 12 k and 4f1 sites shows the effect of La substitution.

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Erum, Nazia, Ramesh Sharma, Nadia Anwar, Samah Al‐Qaisi, Murefah mana Al‐Anazy i El Sayed Yousef. "Enhanced mechanical, optoelectronic and thermoelectric properties of binary CdO by under pressure: An ab initio study". International Journal of Quantum Chemistry 124, nr 5 (24.02.2024). http://dx.doi.org/10.1002/qua.27360.

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AbstractThis manuscript presents, under the effect of different pressures (0–60 GPa), the structural, mechanical, electronic, optical, and thermoelectric properties of CdO with NaCl type structure by using the FP‐LAPW (Full Potential Linearized Augmented Plane Wave method) with Generalized Gradient Approximation (GGA) whose basis is the Density Functional Theory (DFT). PBE‐GGA was used to compute the structural, elastic, optical, electronic, and thermoelectric properties using Tran‐Blaha modified Becke‐Johnson (TB‐mBJ) potential. Different terms like formation energy, cohesive energy, and phonon were used for the computation of thermal stability and that is further confirmed by elastic properties. Bulk moduli and pressure‐dependent lattice constants were achieved by using the optimization method. From the results, we can say that the increase in pressure is directly related to the band gap and inversely related to the lattice constant. The mechanical properties show that CdO is highly ductile and mechanically stable and ductility is directly related to pressure. The minimum conduction band goes to a higher energy level when the pressure increases while the maximum valance band goes to a lower energy level ultimately the energy band gap increases. The optical parameter curve does not change by increasing pressure but the peaks start moving towards the higher energies slightly. Calculations reveals that band gap increases by increasing pressure which shows the blue shift in optical properties. The optical properties spectrum was studied, including reflectance, dielectric coefficient, and absorption coefficient. The optical constants show that the phase of CdO with NaCl structure was translucent. In the end, the thermoelectric feature in terms of thermal conductivity (K), power factor (PF), Seebeck coefficient (S), and electrical conductivity (σ) were studied by using the BoltzTrap code as a function of temperature. Thermoelectric and optical aspects revealed that pressure induces the possible use of CdO material for various TE and optical applications.

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Artykuły w czasopismach na temat „Valance (Theoretical chemistry)”

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