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Transition metal enhanced black phosphorus for early thermal runaway gas detection of lithium-ion batteries: A theoretical study 用于锂离子电池早期热失控气体检测的过渡金属增强黑磷：理论研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-10 DOI: 10.1016/j.cplett.2024.141675
Yongxu Yan , Zhengwei Zhou , Peng Wu , Bowen Tang , Ju Tang , Xiaoxing Zhang , Song Xiao
{"title":"Transition metal enhanced black phosphorus for early thermal runaway gas detection of lithium-ion batteries: A theoretical study","authors":"Yongxu Yan ,&nbsp;Zhengwei Zhou ,&nbsp;Peng Wu ,&nbsp;Bowen Tang ,&nbsp;Ju Tang ,&nbsp;Xiaoxing Zhang ,&nbsp;Song Xiao","doi":"10.1016/j.cplett.2024.141675","DOIUrl":"10.1016/j.cplett.2024.141675","url":null,"abstract":"<div><div>Lithium-ion batteries have seen widespread use, bringing the issue of thermal runaway into sharp focus. Thermal runaway can be diagnosed by the characteristic gases produced (CO<sub>2</sub>, H<sub>2</sub>, CO, CH<sub>4</sub>, C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>6</sub>). Black phosphorus (BP) with corrugated plane was utilized as the base material, enhancing its chemical activity with transition metals (Au, Ag, Pt, Pd). The four transition metal-enhanced BPs can selectively adsorb CO and C<sub>2</sub>H<sub>4</sub> with different response characteristics, which can be used to identify CO and C<sub>2</sub>H<sub>4</sub>. This study provides theoretical guidance for the engineering application of transition metal-enhanced BP in monitoring thermal runaway gases in lithium-ion batteries.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141675"},"PeriodicalIF":2.8,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142445968","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
Formation of orthorhombic CH3NH3PbI3 perovskite co-doped with ytterbium and gadolinium 形成掺杂镱和钆的正方体 CH3NH3PbI3 包晶石
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-09 DOI: 10.1016/j.cplett.2024.141679
Rina Tanaka , Atsushi Suzuki , Takeo Oku , Tomoharu Tachikawa , Sakiko Fukunishi
{"title":"Formation of orthorhombic CH3NH3PbI3 perovskite co-doped with ytterbium and gadolinium","authors":"Rina Tanaka ,&nbsp;Atsushi Suzuki ,&nbsp;Takeo Oku ,&nbsp;Tomoharu Tachikawa ,&nbsp;Sakiko Fukunishi","doi":"10.1016/j.cplett.2024.141679","DOIUrl":"10.1016/j.cplett.2024.141679","url":null,"abstract":"<div><div>Orthorhombic CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite crystals were formed by co-doping1.0 at% ytterbium and 0.5 at% gadolinium at lead sites. X-ray diffraction results showed that the perovskite crystals fabricated at 190°C in an atmospheric air provided an orthorhombic structure even at room temperature. Although the highest power conversion efficiency was 1.73 % for the as-prepared device, the efficiency was improved to 11.6 % after 113 days, which could be due to decrease in series resistance caused by (100)-oriented crystal growth during room temperature aging.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141679"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417575","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
Two-state free-volume model for anomalous dynamics in supercooled water macromolecules undergoing liquid–liquid phase transition 液-液相变过程中过冷水大分子异常动力学的双态自由体积模型
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-09 DOI: 10.1016/j.cplett.2024.141674
Peizhao Li , Haibao Lu , Tengfei Zheng , Yong-Qing Fu
{"title":"Two-state free-volume model for anomalous dynamics in supercooled water macromolecules undergoing liquid–liquid phase transition","authors":"Peizhao Li ,&nbsp;Haibao Lu ,&nbsp;Tengfei Zheng ,&nbsp;Yong-Qing Fu","doi":"10.1016/j.cplett.2024.141674","DOIUrl":"10.1016/j.cplett.2024.141674","url":null,"abstract":"<div><div>Modelling anomalous dynamics of complex liquid water is a huge challenge due to its various condensed molecular structures and the associated liquid–liquid phase transitions (LLPTs). In this study, we considered, for the first time, the influences of free volume and entropy on LLPTs for both low-density liquid (LDL) and high-density liquid (HDL) waters. Firstly, we proposed a two-state free-volume model and combined with the Adam-Gibbs models to investigate the dynamic equilibria with free diffusion coefficient, viscosity, glass transition temperature and the anomalous dynamics in the two-state water. Free-energy equation was then developed to explore the constitutive relationships of free volume, entropy and anomalously dynamic behaviors. Finally, analytical results of the proposed two-state free-volume model were compared with the experimental data of two-state water reported in literature, and good agreements between them were demonstrated. This study offers a new physical insight into free volume for the anomalous dynamics and LLPTs in the two-state water.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141674"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417568","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
Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals 类过渡金属重碱土金属稳定的大 2π 芳香族六元铝/铟环
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-09 DOI: 10.1016/j.cplett.2024.141676
Mingxiao Jin , Xinde Li , Peng Jin
{"title":"Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals","authors":"Mingxiao Jin ,&nbsp;Xinde Li ,&nbsp;Peng Jin","doi":"10.1016/j.cplett.2024.141676","DOIUrl":"10.1016/j.cplett.2024.141676","url":null,"abstract":"<div><div>Density functional theory calculations revealed that four half-sandwich Ae(MH)<sub>6</sub> (Ae = Sr or Ba; M = Al or In) complexes all feature large six-membered Al<sub>6</sub>/In<sub>6</sub> rings with rare 2π aromaticity. Together with two Ca analogues, these six molecules all exhibit good thermodynamic and kinetic stabilities. Heavy Ca/Sr/Ba atoms can effectively stabilize the two hexagonal rings via both ionic and covalent interactions involving their <em>n</em>s, (<em>n</em> − 1)p and even (<em>n</em> − 1)d orbitals. Our work not only adds new members to the emerging 2π-aromatic ring family, but also demonstrates the critical role of the transition-metal-like behavior of Ca/Sr/Ba in stabilizing novel metalloaromatic ring structures.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141676"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417567","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
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol 添加氧化铜形成 CuO/TiO2 和 CuO/ZnO 异质结，用于光催化 CO2 转化为甲醇
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-09 DOI: 10.1016/j.cplett.2024.141678
Sunil Kumar Sahoo , Athira P , Koustuv Ray , Dharmendra Pandey
{"title":"Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol","authors":"Sunil Kumar Sahoo ,&nbsp;Athira P ,&nbsp;Koustuv Ray ,&nbsp;Dharmendra Pandey","doi":"10.1016/j.cplett.2024.141678","DOIUrl":"10.1016/j.cplett.2024.141678","url":null,"abstract":"<div><div>Photocatalytic conversion of carbon dioxide (CO<sub>2</sub>) to value-added products is a promising route towards sustainability. In this work, gas phase CO<sub>2</sub> in presence of water vapor and UV irradiation source was converted to methanol using TiO<sub>2</sub>, ZnO, CuO/TiO<sub>2</sub> and CuO/ZnO photocatalysts. Characterization by physico-chemical, optical and First-principle based techniques revealed that CuO/TiO<sub>2</sub> possessed increased oxygen vacancy, highest average electron lifetime, transfer rate, injection efficiency and highest separation efficiency. The maximum methanol (∼28 %) yield of CuO/TiO<sub>2</sub> is ascribed due to combined effect of heterojunction formation and increment in surface oxygen vacancies by doping with CuO, acted as electron-trapping cocatalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141678"},"PeriodicalIF":2.8,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417628","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
Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage 氮化硼石墨与碳氮化硼富勒烯插层用于增强氢气存储
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-06 DOI: 10.1016/j.cplett.2024.141673
Xuan Peng
{"title":"Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage","authors":"Xuan Peng","doi":"10.1016/j.cplett.2024.141673","DOIUrl":"10.1016/j.cplett.2024.141673","url":null,"abstract":"<div><div>The hydrogen storage of boron nitride graphite intercalated with carbon-boron-nitride fullerenes was investigated using density functional theory and Grand Canonical Monte Carlo simulations. At 77 K and 30 MPa, the optimized structures C<sub>14</sub>(BN)<sub>23</sub>-inserted BN graphite material achieved a gravimetric hydrogen adsorption of 6.39 wt% and a volumetric adsorption of 0.07 kg/L, surpassing the U.S. Department of Energy’s targets of 5.5 wt% and 0.04 kg/L, respectively. This improved performance is attributed to the stronger adsorption affinity of BN atoms and the increased lattice constants of the material. These findings offer promising avenues for the development of advanced hydrogen storage materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141673"},"PeriodicalIF":2.8,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417574","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
Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations α-TeO2和β-TeO2多晶体的小压缩应变调谐：根据第一原理计算得出的电子、线性和非线性光学特性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-04 DOI: 10.1016/j.cplett.2024.141669
M. Naveed-Ul-Haq
{"title":"Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations","authors":"M. Naveed-Ul-Haq","doi":"10.1016/j.cplett.2024.141669","DOIUrl":"10.1016/j.cplett.2024.141669","url":null,"abstract":"<div><div>This study examines the effects of 2 % compressive strain on the structural, electronic, and optical properties of α-TeO<sub>2</sub> and β-TeO<sub>2</sub> polymorphs. α-TeO<sub>2</sub>’s bandgap increases from 3.64 eV to 3.70 eV, while β-TeO<sub>2</sub>’s decreases from 3.632 to 3.53 eV. Lattice parameters uniformly reduce in α-TeO<sub>2</sub>, but vary dissimilarly in β-TeO<sub>2</sub>. PDOS analysis shows O-2<em>p</em> and Te-5<em>p</em> states dominate near the band edges. Optical behavior is anisotropic, with enhanced polarizability and refractive indices under strain. Nonlinear optical properties improve with increased strain, especially the non-linear susceptibility components, which are relevant for second-harmonic generation. Born Effective Charges show increased Te polarization and reduced oxygen polarization, impacting dielectric response.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141669"},"PeriodicalIF":2.8,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417573","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
Raman quantitative analysis of methionine oxidation and its promotion effect on dissolution of phase-separated liquid droplets of Pbp1 蛋氨酸氧化及其对 Pbp1 相分离液滴溶解的促进作用的拉曼定量分析
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-04 DOI: 10.1016/j.cplett.2024.141671
Lisa Kageyama, Shinya Tahara, Kohei Yokosawa, Mana Kamijo, Shinji Kajimoto, Takakazu Nakabayashi
{"title":"Raman quantitative analysis of methionine oxidation and its promotion effect on dissolution of phase-separated liquid droplets of Pbp1","authors":"Lisa Kageyama,&nbsp;Shinya Tahara,&nbsp;Kohei Yokosawa,&nbsp;Mana Kamijo,&nbsp;Shinji Kajimoto,&nbsp;Takakazu Nakabayashi","doi":"10.1016/j.cplett.2024.141671","DOIUrl":"10.1016/j.cplett.2024.141671","url":null,"abstract":"<div><div>The Raman spectra of droplets of the low-complexity domain of an RNA-binding protein (Pbp1 LC) were measured to investigate the mechanism of the disappearance of Pbp1 LC droplets in oxidative environments. Raman quantification analysis indicated that the Pbp1 LC concentration in the droplets decreased with the addition of hydrogen peroxide. It was directly confirmed from the methionine band that the methionine residues were oxidized by hydrogen peroxide. We quantitatively evaluated the relationship between the degree of the methionine oxidation and the Pbp1 LC concentration in the droplets and showed that the droplet dissipation is induced by the methionine oxidation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141671"},"PeriodicalIF":2.8,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433444","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
Exploring novel Na4XS (X = Se, Te) materials for UV protection and photovoltaic efficiency: First-principles approach 探索新型 Na4XS（X = Se、Te）材料的紫外线防护和光伏效率：第一原理方法
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-03 DOI: 10.1016/j.cplett.2024.141670
Muhammad Salman Khan , Banat Gul , Abdelhay Salah Mohamed , Ghlamallah Benabdellah , Siti Maisarah Aziz , Hijaz Ahmad , Faheem Abbas
{"title":"Exploring novel Na4XS (X = Se, Te) materials for UV protection and photovoltaic efficiency: First-principles approach","authors":"Muhammad Salman Khan ,&nbsp;Banat Gul ,&nbsp;Abdelhay Salah Mohamed ,&nbsp;Ghlamallah Benabdellah ,&nbsp;Siti Maisarah Aziz ,&nbsp;Hijaz Ahmad ,&nbsp;Faheem Abbas","doi":"10.1016/j.cplett.2024.141670","DOIUrl":"10.1016/j.cplett.2024.141670","url":null,"abstract":"<div><div>Novel chalcogenide materials exhibit remarkable thermal stability along with regulating optoelectronic properties. The structural, optoelectronic, and transport properties of Na<sub>4</sub>XS (X = Se, Te) materials were investigated using the most advanced density function theory. The calculated cohesive and formation energies confirm the stable nature of the studied materials. The study of their band structure profile reveals that their materials have a direct band gap and exhibit characteristics of a semiconducting nature. The determined peaks in the materials’ computed reflectance spectra suggest that they have the potential to be UV-reflective materials. This could lead to their potential use in UV-shielding devices. The negative Seebeck coefficients of the studied materials specify that they possess an n-type conductivity nature. Based on their direct energy gap, stable structure, adjustable optoelectronic performance, and remarkable thermal nature, they have significant potential for a wide range of novel and advanced technological applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141670"},"PeriodicalIF":2.8,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417560","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
Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy 利用红外光谱分析纳米锐钛矿和金红石颗粒表面具有单氢键供体的冰岛水分子
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-10-02 DOI: 10.1016/j.cplett.2024.141666
Tanveer Khan , Ming-xing Han , Xiao-wen Kong , Dan Qu , Jia-lin Bai , Zhi-qiang Wang , Rui-ting Zhang , Lin Ma , Zefeng Ren , Ke Lin
{"title":"Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy","authors":"Tanveer Khan ,&nbsp;Ming-xing Han ,&nbsp;Xiao-wen Kong ,&nbsp;Dan Qu ,&nbsp;Jia-lin Bai ,&nbsp;Zhi-qiang Wang ,&nbsp;Rui-ting Zhang ,&nbsp;Lin Ma ,&nbsp;Zefeng Ren ,&nbsp;Ke Lin","doi":"10.1016/j.cplett.2024.141666","DOIUrl":"10.1016/j.cplett.2024.141666","url":null,"abstract":"<div><div>The hydration behavior of TiO<sub>2</sub> nanoparticles was studied by molecular dynamics simulations and a novel IR ratio spectroscopy method. It was found that the hydration water at the titanium dioxide interface contains molecules with a large number of single hydrogen bond donors, and approximately five water layers were confined within the nano-grooves of the nanoparticles. The confinement effect was observed to enhance the strength of the hydrogen bonds and to slow down the movement of the water molecules around the surface of the nanoparticles.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141666"},"PeriodicalIF":2.8,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142417571","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
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