Physical Chemistry Chemical Physics最新文献_第7页

Effects of Adjusting Nickel Pulse Count on NiOx Films Prepared by Atomic Layer Deposition 调整镍脉冲数对原子层沉积制备的氧化镍薄膜的影响

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI: 10.1039/d4cp03553d

XuanFei Kuang, Zongtao Liu, Yongjuan Chen, Yang Hong, Yao Xiao, Zongcun liang

引用次数: 0

Bismuthene for novel anode material of Magnesium/Zinc ion batteries with high capacity and stability: A DFT calculation 具有高容量和稳定性的新型镁锌离子电池负极材料双钌：DFT 计算

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI: 10.1039/d4cp03154g

Muhammad Isa Khan, Mahnaz Khurshid, Saleh S. Alarfaji, Abdul Majid

{"title":"Bismuthene for novel anode material of Magnesium/Zinc ion batteries with high capacity and stability: A DFT calculation","authors":"Muhammad Isa Khan, Mahnaz Khurshid, Saleh S. Alarfaji, Abdul Majid","doi":"10.1039/d4cp03154g","DOIUrl":"https://doi.org/10.1039/d4cp03154g","url":null,"abstract":"In our research, we utilize density functional theory (DFT) to explore the properties of Magnesium and Zinc atoms adsorbed on bismuthene. Our findings reveal that the most favorable adsorption site for Mg and Zn atoms on bismuthene is the hollow site. The results indicate that Mg and Zn adsorption on the Bi surface results in significantly high conductivity, with notable adsorption energies of -3.38 eV for Mg and -3.91 eV for Zn. The bismuthene structure can adsorb 9 Mg and 18 Zn atoms with negative average adsorption energy. These findings suggest excellent stability of bismuthene during the adsorption of Magnesium and Zinc. Notably, we propose theoretical storage capacities of 2308 mAh/g for Magnesium-ion batteries (MgIBs) and 4616 mAh/g for Zinc-ion batteries (ZnIBs), while maintaining structural stability during the adsorption of these metal ions. The observed average open-circuit voltages for bismuthene are 0.01 V for Mg and 0.03 V for Zn, with the material retaining its metallic properties throughout the adsorption process. Furthermore, the calculated diffusion barriers for Mg and Zn are 0.1 eV and 0.21 eV, respectively. Our findings in storage capacity, diffusion energies, and low OCV surpass those of most studied two-dimensional materials, positioning bismuthene as a promising anode material for metal-ion rechargeable batteries.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142405607","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

Wired for stability: evaluating the electrical performance of a solution-processed zinc oxide-modified silver nanowire transparent electrode. 稳定接线：评估溶液加工的氧化锌改性银纳米线透明电极的电气性能。

IF 2.9 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI: 10.1039/d4cp03141e

Jovan N Lukic, Vuk V Radmilovic

引用次数: 0

Thermal Conductivity Study of 2D Si4C8 material by Anharmonic Phonon Renormalization 通过非谐波声子重正化研究二维 Si4C8 材料的导热性

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI: 10.1039/d4cp02583k

Peng Gao, Xi-Hao Chen, Xingwu Yan, Longxin Zhang, Xiang Meng, Fuqiang Zhai, Donglin Guo

{"title":"Thermal Conductivity Study of 2D Si4C8 material by Anharmonic Phonon Renormalization","authors":"Peng Gao, Xi-Hao Chen, Xingwu Yan, Longxin Zhang, Xiang Meng, Fuqiang Zhai, Donglin Guo","doi":"10.1039/d4cp02583k","DOIUrl":"https://doi.org/10.1039/d4cp02583k","url":null,"abstract":"In this investigation, we employed the anharmonic phonon renormalization method to analyze the thermal conductivity of two-dimensional (2D) carbon materials, while also examining the inffuence of quartic (fourth-order) scattering on heat transport within this material class. Our study centered on a representative Silicon-Carbon (Si-C) 2D system, Si4C8. Notably, conventional Boltzmann transport equation (BTE) calculations with harmonic phonons are inadequate for estimating the thermal conductivity in these materials due to the emergence of imaginary frequencies. Consequently, to elucidate the primary contributors to its heat transport, we employed an integrated yet novel computational framework rooted in ffrst-principles methodology. This approach combines self-consistent phonon (SCP) theory and the BTE to scrutinize the thermal conduction behavior; and the BTE is resolved in conjunction with SCP theory to comprehensively address the quartic anharmonic effects, encompassing both four-phonon (4ph) scatterings and the temperature-induced shift of phonon frequencies. Based on the calculation results, it is evident that the meticulous incorporation of anharmonicity renormalization is pivotal for precise evaluation of thermal conductivity for 2D Si4C8 and establishing a coherent temperature dependency. Through this comprehensive examination, we aim to establish a systematic methodology for investigating the thermal transport mechanisms of 2D Si-C phases with similar bonding networks, offering insights into the intricate relationships between their structural, mechanical, electronic, and thermal properties.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142405510","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

Computationally aided design of defect-appended aliphatic amines for CO2 activation within UiO-66 计算辅助设计用于 UiO-66 内二氧化碳活化的缺陷添加脂肪胺

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-11 DOI: 10.1039/d4cp03223c

Gerard Pareras, Albert Rimola, Marco Taddei, Davide Tiana

引用次数: 0

From Loose to Tight: Unveiling Bond Stretch Isomerism in π-Complexes of Li, Na and K 从松散到紧密：揭示 Li、Na 和 K 的 π-络合物中的键伸展异构性

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-10 DOI: 10.1039/d4cp03371j

Pilankatta K Ramya, Ayush Shivhare, Milind M. Deshmukh, Cherumuttathu Hariharan Suresh

{"title":"From Loose to Tight: Unveiling Bond Stretch Isomerism in π-Complexes of Li, Na and K","authors":"Pilankatta K Ramya, Ayush Shivhare, Milind M. Deshmukh, Cherumuttathu Hariharan Suresh","doi":"10.1039/d4cp03371j","DOIUrl":"https://doi.org/10.1039/d4cp03371j","url":null,"abstract":"The study investigates the phenomenon of bond stretch isomerism (BSI) in complexes formed between alkali metals (Li, Na, K) and various non-aromatic, aromatic hydrocarbons, as well as heteroaromatic systems. The research employs density functional theory (DFT) calculations to optimize complex geometries and analyze their electronic structures using molecular electrostatic potential (MESP), charge, and spin density analyses. The results reveal that these complexes can exist in two distinct configurations: 'loose' long-bond isomers (lbi) that retain the original hydrocarbon geometry and 'tight' short-bond isomers (sbi) that undergo geometrical distortion upon complexation, with sbi generally being more stable. The interconversion between lbi and sbi occurs through a transition state. The study highlights the crucial role of electron transfer in BSI, with sbi involving valence electron transfer from the metal to the hydrocarbon, leading to zwitterionic radical complexes. In contrast, lbi exhibit a slight electron density transfer from the hydrocarbon to the metal. The presence of low-energy transition states between lbi and sbi suggests a dynamic hopping mechanism for alkali metals, particularly Li, on hydrocarbon surfaces. The study identifies Li complexes as potential candidates for anode materials in batteries due to their stability and electron transfer properties, offering valuable insights into the design of advanced materials for energy storage applications.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142397887","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

Calculated and structural analysis of self-assembly formed by [7]thiaheterohelicene-2,13-carboxaldehyde molecules on Au(111) Au(111) 上 [7]thiaheterohelicene-2,13-carboxaldehyde 分子形成的自组装的计算和结构分析

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-10 DOI: 10.1039/d4cp03235g

Nadia Elhasnaoui, Xavier Bouju, Youness Benjalal

引用次数: 0

Wearable Gold Decorated Direct Laser Writing Graphene for Ultra-Minor Strains 用于超小应变的可穿戴金装饰直接激光写入石墨烯

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-10 DOI: 10.1039/d4cp03085k

Sadegh Sadeghzadeh, Elnaz Khakpour

{"title":"Wearable Gold Decorated Direct Laser Writing Graphene for Ultra-Minor Strains","authors":"Sadegh Sadeghzadeh, Elnaz Khakpour","doi":"10.1039/d4cp03085k","DOIUrl":"https://doi.org/10.1039/d4cp03085k","url":null,"abstract":"This paper reports a flexible and wearable piezoresistive strain sensor composed of LIG/PDMS nanocomposite. LIG was first prepared on commercial Kapton tape by CO2 laser scanning. The presence of carbon atoms and their high ratio compared to oxygen atoms were confirmed using XPS, XRD, and Raman tests. FESEM images also showed the presence of multilayer graphene sheets in a porous foam. The strain sensor was fabricated by transferring LIG to a PDMS elastic polymer substrate. This sensor exhibits high sensitivity (gauge factor in the range of 40 to 80), low hysteresis, and a wide working range. It also has a stable and fast dynamic response and provides good reversibility and repeatability. After 5000 cycles, the signal peak changed only 3%, indicating its long-term durability and stability. Au-enhanced sensors exhibit more regular response patterns than the pure LIG sensor. The gauge factor of 45.8 shows the sensor's high sensitivity at 0.001 strain, which is very high compared to most reported strain sensors. Both Au-enhanced sensors show regular response patterns even under a low strain of 0.1%. In addition to positive SNR numbers at 0.1% strain, the gauge factors of 37.7 and 45.8 were obtained for LIG obtained from Au-coated PI and Au-coated LIG, respectively, that shows both sensors have high sensitivity at deficient strains, which is very high compared to most reported strain sensors. These characteristics make the Au@LIG-based sensor a suitable candidate for measuring minor strains, such as arterial pulse and blood pressure, which have a high potential for use in tactile and wearable sensors. As a result, it is hoped that this LIG-based sensor can be developed into wearable sensor devices or electronic skin.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142398447","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

Multiferroic Properties and Giant Piezoeletric Effect of 2D Janus WO3F monolayer 二维 Janus WO3F 单层的多铁特性和巨压电效应

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-10 DOI: 10.1039/d4cp02985b

Hongbo Zhao, Longhua Ding, Na Ren, Xin Yu, Aizhu Wang, Mingwen Zhao

{"title":"Multiferroic Properties and Giant Piezoeletric Effect of 2D Janus WO3F monolayer","authors":"Hongbo Zhao, Longhua Ding, Na Ren, Xin Yu, Aizhu Wang, Mingwen Zhao","doi":"10.1039/d4cp02985b","DOIUrl":"https://doi.org/10.1039/d4cp02985b","url":null,"abstract":"Materials possessing both ferroelectricity and ferromagnetism are regarded as ideal candidates for electronic devices, such as nonvolatile memories. Based on first-principles calculation, we study systematically the crystal structure, electronic structure, magnetic, piezoelectric and ferroelectric properties of the two-dimensional van der Waals material WO3F monolayer. The WO3F monolayer is found to possess a robust square crystal structure, exhibiting exceptional stability and mechanical resilience. Magnetic characterization reveals that the material displays a ferromagnetic state with the magnetic moment of 1μB, alongside negligible magnetic anisotropy. In terms of ferroelectric properties, the WO3F monolayer demonstrates pronounced in-plane polarization, in stark contrast to relatively weak out-of-plane polarization, indicative of anisotropic polarization behavior. Additionally, the material’s piezoelectric response can be modulated through strain engineering, with the piezoelectric coefficient d11 at 4% tensile strain exceeding that of the vast majority of known 2D piezoelectric materials, underscoring its potential for versatile multifunctional applications in diverse fields including sensing, energy harvesting, and actuator technologies.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142397874","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

Inﬂuence of Pseudo-Jahn–Teller Activity on the Singlet-Triplet Gap of Azaphenalenes 伪贾恩-泰勒活性对氮杂菲单三间隙的影响

IF 3.3 3区化学

Physical Chemistry Chemical Physics Pub Date : 2024-10-10 DOI: 10.1039/d4cp02761b

Atreyee Majumdar, Komal Jindal, Surajit Das, Raghunathan Ramakrishnan

引用次数: 0