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Bibliographies thématiques / Valance (Theoretical chemistry)

Littérature scientifique sur le sujet « Valance (Theoretical chemistry) »

Auteur : Grafiati

Publié le 27 juillet 2024

Mis à jour le 29 juillet 2024

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Articles de revues sur le sujet "Valance (Theoretical chemistry)"

1

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

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2

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

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3

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

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4

Guan, Xiangjiu, Shichao Zong, Li Tian, Yazhou Zhang et Jinwen Shi. « Construction of SrTiO3–LaCrO3 Solid Solutions with Consecutive Band Structures for Photocatalytic H2 Evolution under Visible Light Irradiation ». Catalysts 12, n^o 10 (27 septembre 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 et Weiyou Yang. « Tailored Electronic Band Gap and Valance Band Edge of Nickel Oxide via p-Type Incorporation ». Journal of Physical Chemistry C 125, n^o 13 (24 mars 2021) : 7495–501. http://dx.doi.org/10.1021/acs.jpcc.1c01463.

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6

Cao, Xiaochun, Ruihua Cheng, Zhen Liu, Lisong Wang, Qi Dong, Xuelian He et 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, n^o 1-2 (14 avril 2010) : 50–60. http://dx.doi.org/10.1016/j.molcata.2010.01.018.

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7

Manjula, Saravanan, Chinnasamy Kalaiarasi, Mysore S. Pavan, Venkatesha R. Hathwar et 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, n^o 6 (23 novembre 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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8

Lee, Yuan-Gee, Ya-Tian Hou et Yu-Ching Weng. « Amperometric Oxygen Sensor Based on Bimetallic Pd-Cu/C Electrocatalysts ». Catalysts 11, n^o 10 (29 septembre 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 et Mmantsae Diale. « Ab Initio Studies of Bimetallic-Doped {0001} Hematite Surface for Enhanced Photoelectrochemical Water Splitting ». Catalysts 11, n^o 8 (3 août 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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10

Pal, Sachindranath, Anil Kumar Barik, Samik Gupta, Somnath Roy, Tarak Nath Mandal, Arijit Hazra, Mohamed Salah El Fallah et al. « 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, n^o 1 (janvier 2008) : 357–65. http://dx.doi.org/10.1016/j.poly.2007.09.037.

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