International Journal of Quantum Chemistry最新文献_第10页

Effects of Fe and Li2MnO3-like domains on structural stability in Co-free Li-rich layered oxide cathodes 铁和类 Li2MnO3 结构域对无钴富锂层状氧化物阴极结构稳定性的影响

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-23 DOI: 10.1002/qua.27440

Yu Zhang, Mingxia Yan, Xin Guo, Xu Zhang, Jihong Liu, Jiyang Zhang, Jiapeng Zhu, Shengli An, Guixiao Jia

{"title":"Effects of Fe and Li2MnO3-like domains on structural stability in Co-free Li-rich layered oxide cathodes","authors":"Yu Zhang, Mingxia Yan, Xin Guo, Xu Zhang, Jihong Liu, Jiyang Zhang, Jiapeng Zhu, Shengli An, Guixiao Jia","doi":"10.1002/qua.27440","DOIUrl":"https://doi.org/10.1002/qua.27440","url":null,"abstract":"The aggregation of Li2MnO3-like domains in Li-rich layered oxides (LLOs) causes severe capacity/voltage fading, which seriously impedes their commercial applications. Here, we design Co-free Li-rich LiFeNiMnO system with dispersed small-sized Li2MnO3–like domains (D-LFNMO) and aggregated Li2MnO3-like domains (A-LFNMO) to investigate effects of Li2MnO3-like domain sizes and Fe content on structures and oxidation process using density function theory (DFT) calculations. De-lithiation structures, structural stability and oxidization mechanism of lattice oxygen ions are explored. Structural stability is finished through calculating oxygen release energies and migration energy barriers of Mn4+ ions based on a climbing image nudged elastic band (CI–NEB) method. Research shows that LLOs with dispersed small-sized Li2MnO3-like domains and the moderate Fe content would possess highly reversible oxygen redox and excellent structural stability and would exhibit superior cycling stability of high capacity. The findings provide new perspectives and concepts for designing high-energy Li-rich cathodes.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 13","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141475105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

DFT insight on stability, optoelectronic, and thermoelectric features of Na3XO (X = Cu, Ag) anti-perovskites: Promising materials for sustainable energy applications 对 Na3XO (X = Cu, Ag) 反超晶石的稳定性、光电和热电特性的 DFT 见解：可持续能源应用的前景材料

IF 2.3 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-23 DOI: 10.1002/qua.27439

Murefah Mana Al-Anazy, Ahmad Ayyaz, G. Murtaza, Abdulaziz A. Alshihri, Ahmad Usman

{"title":"DFT insight on stability, optoelectronic, and thermoelectric features of Na3XO (X = Cu, Ag) anti-perovskites: Promising materials for sustainable energy applications","authors":"Murefah Mana Al-Anazy, Ahmad Ayyaz, G. Murtaza, Abdulaziz A. Alshihri, Ahmad Usman","doi":"10.1002/qua.27439","DOIUrl":"https://doi.org/10.1002/qua.27439","url":null,"abstract":"The structural stability, elastic, optoelectronic, and thermoelectric characteristics of anti-perovskites Na3XO (X = Cu, Ag) have been studied using density functional theory (DFT). The computed formation energy suggests these materials' potential synthesis and thermal stability. The structural and elastic properties of Na3CuO and Na3AgO anti-perovskite compounds were analyzed using the Perdew–Burke–Ernzerhof (GGA-PBE) generalized gradient potential approximation. The electronic and thermoelectric properties are calculated using the TB-mBJ approximation. The materials are identified as direct narrow band gap semiconductors with band gaps of 0.65 and 0.43 eV. The analysis of two-dimensional charge density contours indicates that Na3CuO and Na3AgO have a mixed bonding character, as validated by the investigation of electron charge density. We analyzed the optical properties of Na3CuO and Na3AgO, including dielectric function, refractive index, absorbance, optical reflectivity, and energy loss, using photon energy up to 6 eV. The investigated thermoelectric characteristics demonstrate figure of merit (ZT) values of 0.58 and 0.56 at room temperature. Consequently, the analyzed anti-perovskites might address waste heat management requirements and sustainable energy solutions.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 13","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141475097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 of sensing behavior of carbon nitride (C6N8) for detection of phosphine (PH3) and phosphorous trichloride (PCl3): A DFT approach 氮化碳 (C6N8) 检测磷化氢 (PH3) 和三氯化磷 (PCl3) 的传感行为研究：DFT 方法

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-12 DOI: 10.1002/qua.27432

Rabia Jamil, Uzma Saleem, Hina Ahmed, Hafsah Nadeem, Abeer Ahmed Alghamdi, Khurshid Ayub, Javed Iqbal

{"title":"Investigation of sensing behavior of carbon nitride (C6N8) for detection of phosphine (PH3) and phosphorous trichloride (PCl3): A DFT approach","authors":"Rabia Jamil, Uzma Saleem, Hina Ahmed, Hafsah Nadeem, Abeer Ahmed Alghamdi, Khurshid Ayub, Javed Iqbal","doi":"10.1002/qua.27432","DOIUrl":"https://doi.org/10.1002/qua.27432","url":null,"abstract":"This study shows the exploration of the gas-sensing capabilities of C6N8 material against toxic gases like phosphine (PH3) and phosphorous trichloride (PCl3). First-principles study based on M05-2X/LanL2DZ (d, p) method was performed to investigate the interaction energy (Eint.), frontier molecular orbitals (FMOs), natural bonding orbital (NBO), noncovalent interactions (NCIs), partial density of states (PDOS), molecular electrostatic potential (MEP), and quantum theory of atoms in molecules (QTAIM) analyses. The interaction energy results showed that PCl3@C6N8 (−23.45 kJ/mol) is more stable than PH3@C6N8 (−14.79 kJ/mol). A considerable decrease in the HOMO-LUMO band gap of C6N8 was observed as a result of its complexation with the analytes. QTAIM and NCI analyses indicated the presence of weak noncovalent interactions between C6N8 and gases (PH3 and PCl3). SAPT0 analysis was performed to quantify the NCIs. MEP maps of complexes revealed the localization of electronic density on C6N8. The little recovery time of complexes (determined at 300 K) showed that C6N8 can serve as a reusable sensing material against PH3 and PCl3. Our results demonstrate that the C6N8 surface is a reliable material for detecting phosphine and phosphorous trichloride gases.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 12","pages":""},"PeriodicalIF":2.2,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141308805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Asymmetric electronic deformation in graphene molecular capacitors 石墨烯分子电容器中的不对称电子变形

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-12 DOI: 10.1002/qua.27426

S. Salehfar, S. M. Azami

{"title":"Asymmetric electronic deformation in graphene molecular capacitors","authors":"S. Salehfar, S. M. Azami","doi":"10.1002/qua.27426","DOIUrl":"https://doi.org/10.1002/qua.27426","url":null,"abstract":"Asymmetric deformation density analysis is applied on bilayer graphene flakes as molecular capacitors to identify the extent of asymmetric distribution of electrons and holes when exposed to bias voltage. Three triangular, orthorhombic, and hexagonal symmetries for graphene flakes are considered in two sizes and electric field potential is applied along the vector perpendicular to graphene flakes' plane to simulate 1–4 V as the bias voltage applied to molecular-scale capacitors The number of electrons responsible for asymmetric distribution of electrons and holes, and occupied to virtual transfer are calculated, and electric field deformation density analysis is also performed that shows distributions of electrons and holes are quite asymmetric for the orthorhombic symmetry, while for the other symmetries, they are almost image of each other. It was found that isosurfaces of deformation density distribution possess a multilayer structure and accretion and depletion of electrons can be taken place between flakes or outside the parallel flakes, and it is shown that bias voltage is able to significantly remove symmetry of electrons and holes distribution. Inspection of molecular orbitals showed that electric field could change the energetic order of molecular orbitals, so that occupancy inversion is occurred for the orthorhombic systems that is responsible for their extraordinary properties.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 12","pages":""},"PeriodicalIF":2.2,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141308906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Computing degree based topological indices for bulky and normal polymers 计算大体积聚合物和普通聚合物的基于度数的拓扑指数

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-12 DOI: 10.1002/qua.27435

Kiran Naz, Sarfraz Ahmad, Hafiz Muhammad Bilal, Muhammad Kamran Siddiqui

引用次数: 0

BF2 complexes of pyridyl-isoindoline-1-ones as an efficient corrosion inhibitor for mild steel in 1 M HCl and the application for surgical instruments anticorrosion 吡啶基-异吲哚啉-1-酮的 BF2 复合物作为低碳钢在 1 M HCl 中的高效缓蚀剂及其在手术器械防腐中的应用

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-12 DOI: 10.1002/qua.27436

Mei Liu, Weiqiang Chen

{"title":"BF2 complexes of pyridyl-isoindoline-1-ones as an efficient corrosion inhibitor for mild steel in 1 M HCl and the application for surgical instruments anticorrosion","authors":"Mei Liu, Weiqiang Chen","doi":"10.1002/qua.27436","DOIUrl":"https://doi.org/10.1002/qua.27436","url":null,"abstract":"In this study, BF2 complexes of pyridyl-isoindoline-1-ones (BPIO) has been firstly designed and investigated as an excellent corrosion inhibitor for the mild steel in 1 M HCl. The corrosion protection properties of BPIO were studied by using a series of experiments. The results indicated BPIO has excellent inhibition performance, and inhibition efficiency of BPIO reached up to 96.6%. The effects of immersion temperature and time were investigated by weight loss experiments to evaluate the stability of adsorbed BPIO film in protecting steel surface. Based on potentiodynamic polarization studies, BPIO acted as one mixed-type corrosion inhibitor with predominant anodic effectiveness, and its adsorption on the mild steel follows the Langmuir adsorption isotherm. The values of ΔGads suggested the adsorption of BPIO on the mild steel surface was through a combination of chemisorption and physisorption. The adsorption of BPIO molecules on the steel surface was further identified by the techniques of scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The quantum chemical calculations based on density functional theory (DFT) and molecular dynamics (MD) simulations were used to optimize the BPIO molecular structure and investigate the inhibitive properties on the theoretical level, which agreed well with the experimental results. Besides, BPIO has been used for the development of water soluble metal antirusting agent.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 12","pages":""},"PeriodicalIF":2.2,"publicationDate":"2024-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141315490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Correction to “QSAR studies of quinoline alkaloids camptothecin derivatives for prediction anticancer activity using linear and nonlinear methods” 对 "使用线性和非线性方法预测喜树碱衍生物抗癌活性的喹啉生物碱 QSAR 研究 "的更正

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-05 DOI: 10.1002/qua.27434

引用次数: 0

Modulating hydrogen bonding through Lewis acid complexation 通过路易斯酸络合调节氢键

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-03 DOI: 10.1002/qua.27433

Lakhya J. Mazumder, Kangkan Sarmah, Ankur K. Guha

引用次数: 0

Theoretical studies on the kinetics and mechanism of hydroxyl radical reaction with quinclorac and quinmerac herbicides in aqueous media 水介质中羟基自由基与喹啉草醚和喹乙醇除草剂反应的动力学和机理的理论研究

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-03 DOI: 10.1002/qua.27430

Hari P. Upadhyaya

{"title":"Theoretical studies on the kinetics and mechanism of hydroxyl radical reaction with quinclorac and quinmerac herbicides in aqueous media","authors":"Hari P. Upadhyaya","doi":"10.1002/qua.27430","DOIUrl":"https://doi.org/10.1002/qua.27430","url":null,"abstract":"The kinetic and mechanistic studies for the reaction of hydroxyl radical with two quinoline based herbicides, namely, quinclorac and quinmerac has been performed using various computational methods in aqueous media. Geometry optimizations were performed using Density Functional Theory (DFT) methods including water as the solvent. Local reactivity parameters of these herbicides towards the •OH radical are predicted using condensed Fukui function. Single point energies of various species were calculated using double hybrid method, namely, B2PLYP–D for better accuracy. The pKa values for these acid based herbicides allow them to exist in deprotonated form in aqueous condition. Hence, the calculations are also performed for the deprotonated or the anionic form apart from the neutral species. Individual rate coefficients for •OH radical addition reaction with each carbon atoms were evaluated using conventional transition state theory using one–dimensional tunneling corrections. The solvent effect on reaction is implemented through Collins–Kimball formulations. Both the approaches, namely, the Fukui index and individual rate constant determination confirms that the most reactive site for the •OH radical addition in these two herbicide is the carbon atom attached to the COOH group. The total rate constant for the •OH radical reaction with both neutral and anionic forms of these two herbicides are relatively high and equal to its diffusion-limit value. Evaluation of the ecotoxicities of the parent herbicides and their OH adducts is estimated using the structure–activity relationship concept.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 11","pages":""},"PeriodicalIF":2.2,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27430","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141245950","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comparative study of analytical representations of potential energy curves for CO in its ground electronic state 一氧化碳基态电子势能曲线分析表述的比较研究

IF 2.2 3区化学

International Journal of Quantum Chemistry Pub Date : 2024-06-03 DOI: 10.1002/qua.27429

Judith P. Araújo, Isadora G. Lugão, Rafael P. Silva, Mariana P. Martins, Ituen B. Okon, Clement A. Onate

{"title":"A comparative study of analytical representations of potential energy curves for CO in its ground electronic state","authors":"Judith P. Araújo, Isadora G. Lugão, Rafael P. Silva, Mariana P. Martins, Ituen B. Okon, Clement A. Onate","doi":"10.1002/qua.27429","DOIUrl":"https://doi.org/10.1002/qua.27429","url":null,"abstract":"In this work, a comparative study of four functional forms used to represent potential energy curves (PECs) is presented. The starting point is the Hulburt-Hirschfelder, followed by the Extended Rydberg potential function, ending with two of the most recent potentials presented in the literature for diatomic systems: the Araújo-Ballester potential and the Improved Extended Lennard-Jones potential. The chosen potentials have in common the fact that all their parameters are algebraically calculated, without any fitting procedure, and all of them have direct dependence on Dunham's parameters. The mathematical behavior of these functions for the short- and long-range regions is discussed. As study case, the diatomic system <math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>CO</mtext>\u0000 </mrow>\u0000 <annotation>$$ mathrm{CO} $$</annotation>\u0000 </semantics></math> in its ground electronic state was selected. To quantify the accuracy of the potential energy functions, the least-squares Z-test method, proposed by Murrell and Sorbie, is used. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials.","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 11","pages":""},"PeriodicalIF":2.2,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141245951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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