Russian Journal of Physical Chemistry A最新文献_第4页

To Study the Effect of Al2O3 Nano-powder Coating As an Electrode Material in Lithium Batteries 研究氧化铝纳米粉末涂层作为锂电池电极材料的效果

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701419

Shihang Dai, Yao Liu, Qinan Chen, Lijing Dai

引用次数: 0

Sorption of Methylene Blue by Polysorb MP from 40 and 95% Aqueous Solutions of Alcohol 聚球MP对40%和95%乙醇水溶液的吸附研究

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701420

T. Yu. Podlipskaya, M. K. Barakina, M. G. Demidova, N. O. Shaparenko, V. V. Tatarchuk, P. E. Plusnin, E. A. Maksimovskii, T. Ya. Gusel’nikova, E. V. Polyakova, A. I. Bulavchenko

{"title":"Sorption of Methylene Blue by Polysorb MP from 40 and 95% Aqueous Solutions of Alcohol","authors":"T. Yu. Podlipskaya, M. K. Barakina, M. G. Demidova, N. O. Shaparenko, V. V. Tatarchuk, P. E. Plusnin, E. A. Maksimovskii, T. Ya. Gusel’nikova, E. V. Polyakova, A. I. Bulavchenko","doi":"10.1134/S0036024425701420","DOIUrl":"10.1134/S0036024425701420","url":null,"abstract":"AES ICP, CHNS, TGA, and capillary electrophoresis are used to determine the chemical composition of medical enterosorbent Polysorb MP (colloidal particles of silicon dioxide) and the dispersion medium in contact with it. Polysorb dispersions in water, 40 and 95% water–ethanol solutions are obtained and characterized via photon-correlation spectroscopy (PCS) and the phase analysis of scattered light (PALS). The average hydrodynamic diameter of fractal-like aggregates of primary particles is 105–135 nm, and the electrokinetic potential varies from −28 to −22 mV. The charge of one aggregate falls as the content of alcohol rises in the order −89, −54, and −29 e. The maximum sorption of methylene blue falls sharply, from 10 to 0.7 mg/g. It is shown that the values of limit sorption considerably higher than the number of negative surface centers calculated according to PALS in the spherical aggregate model, but are less than the number of silanol groups found by TGA. A hypothesis is made about the mechanism of cation exchange during Polysorb MP’s sorption of cationic dyes.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 9","pages":"2193 - 2206"},"PeriodicalIF":0.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Research on the Potential Energy Surface and Anharmonic Spectra of the PH3 PH3的势能面及非谐波谱研究

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701572

Yunguang Zhang, Yingying Fang, Jingzao Cao, Youhan Cheng, Wenyu Xi, Qi Dong

{"title":"Research on the Potential Energy Surface and Anharmonic Spectra of the PH3","authors":"Yunguang Zhang, Yingying Fang, Jingzao Cao, Youhan Cheng, Wenyu Xi, Qi Dong","doi":"10.1134/S0036024425701572","DOIUrl":"10.1134/S0036024425701572","url":null,"abstract":"The potential energy surface and vibration spectrum of the interstellar molecule Phosphine (PH3) are calculated ab initio by using the MOLPRO 2018 quantization program package based on the high-precision coupled CCSD(T)-F12a theoretical method and the cc-pVTZ-F12 basis set. Firstly, the equilibrium geometric structure of the PH3 molecule is calculated by using the coupled clusters CCSD, CCSD(T), CCSD(T)-F12a, and the Møller–Plesset perturbation theory to second order (MP2) methods in combination with different basis sets, and it is found that the optimized structure obtained at the CCSD(T)-F12a/cc-pVTZ-F12 level is in agreement with the experimental values. In addition, there are potential wells that appear in the two-dimensional relative potential energy surface of the vibrational mode containing q2, which is very different from the previously studied potential energy surface of the Phosphaethyne (HCP) molecule. Secondly, the vibrational multi-configuration self-consistent field (VMCSCF) and the vibrational multi-reference configuration interaction (VMRCI) are used to calculate the PH3 fundamental frequencies, overtones, and combination frequencies, and found that the degenerate phenomenon between the fundamental frequencies and the Fermi resonance between overtones and combination frequencies. Finally, the infrared and Raman spectra are plotted using the calculated anharmonic frequencies, and the above phenomena can also be observed from the spectrogram. This paper provides a valuable reference for the study of interstellar molecules containing P.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 9","pages":"2127 - 2136"},"PeriodicalIF":0.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Surface Decoration and Dispersibility of Modified Graphene Nanoplatelets (GNPs) in Aqueous Surfactant Solution 改性石墨烯纳米片（GNPs）在表面活性剂水溶液中的表面修饰和分散性

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701407

Faping Li, Peipei Qi, Lisheng Liu, Huan Wang

引用次数: 0

Structural, Elastic, Mechanical, and Electronic Properties of Chalcogenide Perovskite BaHfS3 under Pressures via First-Principles Calculations 基于第一性原理计算的硫系钙钛矿BaHfS3在压力下的结构、弹性、力学和电子性能

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701559

Baiqing He, Jin Wu

{"title":"Structural, Elastic, Mechanical, and Electronic Properties of Chalcogenide Perovskite BaHfS3 under Pressures via First-Principles Calculations","authors":"Baiqing He,  Jin Wu","doi":"10.1134/S0036024425701559","DOIUrl":"10.1134/S0036024425701559","url":null,"abstract":"The structural, elastic, mechanical, and electronic properties of chalcogenide perovskite BaHfS3 with an orthorhombic-type structure under pressure were investigated using first-principles calculations. The calculated structural parameters and elastic constants show a good agreement with the experimental values. The details of pressure dependences of the structural parameters and elastic constants are also presented and discussed. Born’s structural stability criteria and phonon dispersion curves show that the structure of chalcogenide perovskite BaHfS3 with the space group Pnma is mechanically stable up to 20 GPa. According to our calculation, the elastic constant C11, C22, C33, C12, C13, and C23 increase monotonically with the increasing pressure. However, the elastic constants C44, C55, and C66 have little change with the increasing pressure. The B/G ratio and the Poisson’s ratio show that the orthorhombic BaHfS3 behaves as a brittleness material at ambient pressure and has increment ductile under pressure. Meanwhile, the analysis of the electronic structures reveals that the states near the valence band top are derived from Hf 5d and S 3p orbitals and the lowest conduction band is composed of Ba 6s, Hf 5d, and S 3p orbitals. We expect that the findings predicted the physical properties of this compound will promote future experimental studies on chalcogenide perovskite BaHfS3.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 9","pages":"2107 - 2114"},"PeriodicalIF":0.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation on the Inhibition of Discoloration in Methyltin Mercaptide Solution 甲基锡硫醇溶液中抑制变色的研究

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701535

Chang Su, Shu Chen, Biao Sun, Zhengquan Zhang, Shuangjiang Li, Yunfei He, Shaoyun Shan

{"title":"Investigation on the Inhibition of Discoloration in Methyltin Mercaptide Solution","authors":"Chang Su, Shu Chen, Biao Sun, Zhengquan Zhang, Shuangjiang Li, Yunfei He, Shaoyun Shan","doi":"10.1134/S0036024425701535","DOIUrl":"10.1134/S0036024425701535","url":null,"abstract":"As global demand for sustainable materials grows, the stability of organotin compounds, particularly methyltin mercaptide (MTM) used in plastics, has become a focus of attention. Prolonged exposure of MTM to natural light leads to discoloration, affecting both aesthetics and potential environmental concerns. This study investigates the photo-induced discoloration of MTM and explores strategies to mitigate it. Xenon lamps were used to simulate natural light, and the wavelengths responsible for the color change in the colorless MTM solution were identified. Discoloration occurred only under UV light (200–400 nm), with the solution turning dark brown and reverting to colorless once the light was removed, indicating a reversible process. Spectral analysis confirmed the integrity of functional groups before and after discoloration. DFT analysis showed the discoloration involves redox and photolysis reactions. Furthermore, the addition of UV stabilizers can effectively inhibit solution discoloration. This study provides a theoretical basis for the improvement of the light stability of MTM and offers new ideas for the application of organometallic compounds in environmentally friendly plastic additives.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 9","pages":"2081 - 2095"},"PeriodicalIF":0.8,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145073798","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Colloidal Stability of Nanosized Aqueous Dispersions of n-Alkanes C19H40, C20H42, and C21H44 正构烷烃C19H40、C20H42和C21H44纳米水分散体的胶体稳定性

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-09-16 DOI: 10.1134/S0036024425701596

V. N. Kuryakov

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Retraction Note: Preparation and Properties of Copper(I) Complexes Based on 1,2-Bis(diphenylphosphine) Ethane 基于1,2-双（二苯基膦）乙烷的铜(I)配合物的制备和性能

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425080011

Dan Zheng, Qibang Tong

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Fabrication of Adsorbent Based on Biocompatible As Effective Nano-Adsorbent for Magnetic Dispersive Solid-Phase Extraction of As(III) from Aqueous 磁分散固相萃取水中砷（III）的生物相容性纳米吸附剂制备

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S0036024425701328

Narges Salehi, Ali Moghimi

{"title":"Fabrication of Adsorbent Based on Biocompatible As Effective Nano-Adsorbent for Magnetic Dispersive Solid-Phase Extraction of As(III) from Aqueous","authors":"Narges Salehi,  Ali Moghimi","doi":"10.1134/S0036024425701328","DOIUrl":"10.1134/S0036024425701328","url":null,"abstract":"In this work, we aim to combine modified magnetic eggshell membrane with β-cyclodextrin to create a new type of the magnetic nanocomposite for efficient removal of arsenic (As(III)) in an efficient way. After characterizations the biocompatible nano-adsorbent using FTIR, XRD, SEM, and BET, important parameters affecting the adsorption of As(III) including pH, volume of sample, dosage of the adsorbent, type of elution solvent, competitive ions were investigated. And temperature, adsorption time and volume of 0.010 M nitric acid were investigated in a multivariate method with the help of the Design Expert program. The adsorbent can be reused 5 times without significant change in adsorption efficiency. The Langmuir isotherm model was fitted better with experimental isotherm data than Freundlich and Temkin models. Maximum adsorption capacities (qmax) of the biocompatible nano-adsorbent were 275.3 mg g–1. With checking the basic process of the metal adsorption mechanism, was found that the pseudo-second-order model was suitable for interpretation of the adsorption mechanism. At last, the biocompatible nano-adsorbent exhibited high performance to removal the As(III) from aqueous solutions.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1911 - 1925"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Study on Adsorption of Methyl Orange by Nanocellulose 纳米纤维素吸附甲基橙的研究

IF 0.8 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-08-03 DOI: 10.1134/S003602442570133X

Tang Dongjun, Xu Shiyuan, Chen Yonghang, Li Yujie, Dang Ruxin, Wang Yinghua, Wang Jinzhao, Wang Xiaofeng, Liu Daliang

{"title":"Study on Adsorption of Methyl Orange by Nanocellulose","authors":"Tang Dongjun, Xu Shiyuan, Chen Yonghang, Li Yujie, Dang Ruxin, Wang Yinghua, Wang Jinzhao, Wang Xiaofeng, Liu Daliang","doi":"10.1134/S003602442570133X","DOIUrl":"10.1134/S003602442570133X","url":null,"abstract":"In the context of economic growth, water pollution has become a serious concern, highlighting the urgent need to development of efficient and cost-effective adsorbents is imminent. This study investigates how to utilize low-cost preparation of pulp nanofibres. Adsorption process is a commonly used technique in wastewater treatment. Nanocellulose has many advantages and in this experiment, nanofibres were successfully prepared by acidification and used a range of techniques to characterize the synthesized material including scanning electron microscopy, Fourier transform infrared spectroscopy, thermogravimetric spectroscopy, thermogravimetric analysis and transmission electron microscopy. In addition, the adsorption properties of nanocellulose on methyl orange were examined. The effect of concentration in the range of 0.2–1.0 mol L–1 was negligible.T he maximum adsorption capacity reaching 730 mg g–1. The experiments showed that the pH value had a significant effect on the adsorption process, and the best adsorption efficiency was achieved at pH 3.The adsorption process was found to follow the Langmuir isotherm and the pseudo-second-order kinetic model. In conclusion, nanocellulose can be obtained from low-cost waste paper pulp and represents an effective treatment agent for dyeing wastewater.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 8","pages":"1926 - 1933"},"PeriodicalIF":0.8,"publicationDate":"2025-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145161490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0