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Charge transfer at the Magnéli-phase Ti4O7 surface with a self-passivated oxide layer 具有自钝化氧化层的magnacli相Ti4O7表面的电荷转移
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-02-01 Epub Date: 2025-12-08 DOI: 10.1016/j.cplett.2025.142585
Zhihao Cheng , Jianbang Ge , Biwu Cai , Yang Gao , Shun Cao , Zheng Fang , Fei Zhu , Handong Jiao , Dongbai Sun , Shuqiang Jiao
{"title":"Charge transfer at the Magnéli-phase Ti4O7 surface with a self-passivated oxide layer","authors":"Zhihao Cheng ,&nbsp;Jianbang Ge ,&nbsp;Biwu Cai ,&nbsp;Yang Gao ,&nbsp;Shun Cao ,&nbsp;Zheng Fang ,&nbsp;Fei Zhu ,&nbsp;Handong Jiao ,&nbsp;Dongbai Sun ,&nbsp;Shuqiang Jiao","doi":"10.1016/j.cplett.2025.142585","DOIUrl":"10.1016/j.cplett.2025.142585","url":null,"abstract":"<div><div>Magnéli-phase Ti<sub>4</sub>O<sub>7</sub> is widely utilized as an electrode material or conductive support in electrochemical systems due to its outstanding conductivity and stability. However, this material typically exhibits sluggish electrode kinetics during electrochemical tests. Herein, we reveal that a self-passivated oxide layer forms on the Ti<sub>4</sub>O<sub>7</sub> surface, severely impeding the electrode process. A pristine Ti<sub>4</sub>O<sub>7</sub> electrode initially demonstrates significant electrochemical reactivity, which gradually diminishes as the surface becomes passivated via TiO<sub>2</sub> formation in both acidic and alkaline solutions. Using a kinetic-thickness model, the TiO<sub>2</sub> layer thickness is estimated to be ∼3 nm in alkaline solutions and ∼ 12 nm in acidic solutions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142585"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748915","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
Corrigendum to “2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation” [Chem. Phys. Lett. 883 (2026) 142545] “2D/2D富氮缺陷g-C3N4/缺氧TiO2异质结增强光催化析氢和四环素降解”的勘误表[Chem.]。理论物理。Lett. 883 (2026) 142545]
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-02-01 Epub Date: 2025-12-04 DOI: 10.1016/j.cplett.2025.142583
Lin Liu , Hui Chen , Jing Liu , Youliang Shen , Luliang Liao , Lingfang Qiu , Xun Xu , Jiangbo Xi , Jingjing Liu , Ping Li , Shuwang Duo
{"title":"Corrigendum to “2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation” [Chem. Phys. Lett. 883 (2026) 142545]","authors":"Lin Liu ,&nbsp;Hui Chen ,&nbsp;Jing Liu ,&nbsp;Youliang Shen ,&nbsp;Luliang Liao ,&nbsp;Lingfang Qiu ,&nbsp;Xun Xu ,&nbsp;Jiangbo Xi ,&nbsp;Jingjing Liu ,&nbsp;Ping Li ,&nbsp;Shuwang Duo","doi":"10.1016/j.cplett.2025.142583","DOIUrl":"10.1016/j.cplett.2025.142583","url":null,"abstract":"","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142583"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691826","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
First−principles study of the effects of 4d transition metal solute segregation on the properties of the yttrium twin boundary101¯1 4d过渡金属溶质偏析对钇孪晶界性能影响的第一性原理研究
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-02-01 Epub Date: 2025-11-28 DOI: 10.1016/j.cplett.2025.142564
Ruoyu Xu , Guanlin Lyu , Yuguo Sun , Ping Qian
{"title":"First−principles study of the effects of 4d transition metal solute segregation on the properties of the yttrium twin boundary101¯1","authors":"Ruoyu Xu ,&nbsp;Guanlin Lyu ,&nbsp;Yuguo Sun ,&nbsp;Ping Qian","doi":"10.1016/j.cplett.2025.142564","DOIUrl":"10.1016/j.cplett.2025.142564","url":null,"abstract":"<div><div>Transition metals play a crucial role in tuning grain boundary (GB) properties. In this work, first−principles calculations were performed to investigate the segregation behavior of 4d transition metal solute atoms near the <span><math><mrow><mfenced><mrow><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>1</mn></mrow></mfenced></mrow></math></span> twin boundary in the hcp rare−earth metal yttrium. The calculated segregation energies indicate that the boundary interface is the most favorable segregation site for all studied elements. The overall segregation tendency follows the order: Ru &gt; Tc &gt; Rh &gt; Pd &gt; Mo &gt; Ag &gt; Nb &gt; Cd &gt; Zr. Regarding grain boundary strengthening, Pd, Ag, and Cd exhibit positive strengthening energies at their most favorable segregation sites, indicating their tendency to embrittle the boundary strength. The remaining six elements enhance GB cohesion to varying degrees, with the strengthening capability decreasing in the order: Tc &gt; Mo &gt; Nb &gt; Ru &gt; Zr &gt; Rh. When considering both strengthening effects and GB stabilization, Rh and Ru show the most promising overall performance. Furthermore, first−principles tensile tests were conducted to simulate the dynamic stretching behavior of grain boundaries segregated with Ru and Rh, and the resulting strengthening effect was consistent with the predictions of the Rice−Wang model. The strengthening energy was further decomposed into mechanical and chemical contributions, revealing that the enhancement in GB strength is predominantly governed by chemical effects, whereas mechanical contributions tend to embrittle the boundary. Charge density difference analyses reveal significant charge redistribution between solute and host atoms, leading to shortened interatomic distances near the segregation sites and consequently enhanced bonding strength. These findings provide valuable theoretical insights into GB engineering strategies for Y − based alloys.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142564"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692407","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
Densification processes of crystalline purine: Negative linear compressibility and pressure-induced phase transition 结晶嘌呤的致密化过程：负线性压缩和压力诱导相变
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-02-01 Epub Date: 2025-12-11 DOI: 10.1016/j.cplett.2025.142600
Hiroki Kobayashi, Kazuki Komatsu, Hiroyuki Kagi
{"title":"Densification processes of crystalline purine: Negative linear compressibility and pressure-induced phase transition","authors":"Hiroki Kobayashi,&nbsp;Kazuki Komatsu,&nbsp;Hiroyuki Kagi","doi":"10.1016/j.cplett.2025.142600","DOIUrl":"10.1016/j.cplett.2025.142600","url":null,"abstract":"<div><div>We investigated the densification mechanisms of crystalline purine at room temperature using powder and single-crystal x-ray diffraction under quasi-hydrostatic pressure. The ambient orthorhombic phase exhibits negative linear compressibility until it transforms at 0.7–1.1 GPa into a newly reported high-pressure polymorph. This phase transition can be explained by flipping and translation of hydrogen-bonded molecular arrays. Judging from interatomic distances, intermolecular N–H…N hydrogen bonds in the high-pressure phase are weakened but doubled, leading to an efficient densification.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142600"},"PeriodicalIF":3.1,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797625","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
Using synthetic and biological surfactant molecules for carbon dioxide capture in water: A molecular dynamics approach 利用合成和生物表面活性剂分子捕获水中二氧化碳：分子动力学方法
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-01-16 Epub Date: 2025-11-13 DOI: 10.1016/j.cplett.2025.142535
Ana B. Salazar-Arriaga, Hector Dominguez
{"title":"Using synthetic and biological surfactant molecules for carbon dioxide capture in water: A molecular dynamics approach","authors":"Ana B. Salazar-Arriaga,&nbsp;Hector Dominguez","doi":"10.1016/j.cplett.2025.142535","DOIUrl":"10.1016/j.cplett.2025.142535","url":null,"abstract":"<div><div>Using molecular dynamics simulations, surfactant efficiency in capturing CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> in water is investigated. Three different micelles were prepared in a water:sodium dodecyl sulfate, biosurfactants, and a mixture of both. Simulations are performed at different gas concentrations and temperatures, and it is observed that the biosurfactant micelles and the mixture exhibit better CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> retention. Adsorption plots are created, and energies are calculated by fitting Langmuir isotherms. It is determined that these are spontaneous processes. The results show that the packing of the micelles is a factor in determining retention; micelles with low packing factors are better at retaining CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142535"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577624","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 on the interaction between trypsin and nanoplastics: Effects of surface functionalization 胰蛋白酶与纳米塑料相互作用的研究：表面功能化的影响
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-01-16 Epub Date: 2025-11-14 DOI: 10.1016/j.cplett.2025.142538
Wenshu Yin, Yaoyao Wang, Shuaixing Mei, Penglong Zhou, Zongshan Zhao, Jing Lan
{"title":"Investigation on the interaction between trypsin and nanoplastics: Effects of surface functionalization","authors":"Wenshu Yin,&nbsp;Yaoyao Wang,&nbsp;Shuaixing Mei,&nbsp;Penglong Zhou,&nbsp;Zongshan Zhao,&nbsp;Jing Lan","doi":"10.1016/j.cplett.2025.142538","DOIUrl":"10.1016/j.cplett.2025.142538","url":null,"abstract":"<div><div>Interactions between carboxylated (PS-COOH), aminated (PS-NH₂), and plain (PS-Bare) polystyrene nanoplastics (PSNPs) and trypsin (TRY) were investigated using multispectral techniques and molecular docking. PSNPs enhanced enzymatic activity as PS-COOH (23%) &gt; PS-Bare (16%) &gt; PS-NH₂ (13%). Molecular docking revealed their entry into the TRY active site, inducing conformational and functional changes. Multispectral analysis confirmed PSNPs aggravated TRY backbone peak reduction and redshift, with PS-COOH reducing the α-helix content of TRY from 4.7% to 2.5%. This structural loosening induced active pocket opening and hyperactivation. In conclusion, the conformational changes of proteins induced by functionalized PSNPs closely correlate with their physiological functions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142538"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577627","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
Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of CuAg alloys 系统研究了晶体表面结构对CuAg合金电化学CO2还原性能的影响
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-01-16 Epub Date: 2025-11-19 DOI: 10.1016/j.cplett.2025.142546
Jia Sun , Jinliang Li , Dongbo Guan , Xiaojie Zhai , Yi Hu
{"title":"Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of CuAg alloys","authors":"Jia Sun ,&nbsp;Jinliang Li ,&nbsp;Dongbo Guan ,&nbsp;Xiaojie Zhai ,&nbsp;Yi Hu","doi":"10.1016/j.cplett.2025.142546","DOIUrl":"10.1016/j.cplett.2025.142546","url":null,"abstract":"<div><div>Electrochemical CO₂ reduction offers a route to convert greenhouse gases into valuable chemicals, but the hydrogen evolution reaction (HER) remains a competing challenge. This study shows that a Cu<img>Ag alloy with 10 % Ag effectively suppresses HER and improves Faraday efficiency for ethylene and carbon monoxide. Amorphous structures promote HER and reduce selectivity, whereas crystalline surfaces with (111) facets, as in the annealed Cu<sub>90</sub>Ag<sub>10</sub>-A catalyst, achieve around 40 % efficiency for both C₂H₄ and CO. These findings highlight the importance of crystal structure design in enhancing CO₂ reduction performance, supporting the use of Cu-based catalysts in carbon-neutral applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142546"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577615","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
Influences of size and dimensionality on melting thermodynamics of group IVA semiconductors 尺寸和维数对IVA族半导体熔化热力学的影响
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-01-16 Epub Date: 2025-11-10 DOI: 10.1016/j.cplett.2025.142530
Ningmeng Shi , Jiaxin Wu , Yuhong Huo , Yixing Shi , Xuexian Yang , Heping Zhao
{"title":"Influences of size and dimensionality on melting thermodynamics of group IVA semiconductors","authors":"Ningmeng Shi ,&nbsp;Jiaxin Wu ,&nbsp;Yuhong Huo ,&nbsp;Yixing Shi ,&nbsp;Xuexian Yang ,&nbsp;Heping Zhao","doi":"10.1016/j.cplett.2025.142530","DOIUrl":"10.1016/j.cplett.2025.142530","url":null,"abstract":"<div><div>Based on the bond-order-length-strength (BOLS) theory and the core-shell model, a functional correlation is established to describe the size-dependent melting properties of Group IVA semiconductors. It is found that: (i) The melting temperature of Group IVA decreases with reduced size, lower coordination number and lower cohesive energy, and higher surface-to-volume ratio. (ii) The melting entropy and enthalpy of Group IVA follow a consistent hierarchy: nanofilms &gt; nanowires &gt; nanoparticles. This present formulation is accurate and convenient, which not only shows deeper insight into the physical origins of a melting thermodynamic properties, but also provides guidance for the device's design.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142530"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577620","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
Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes ESIPT的溶剂依赖性和nh型探针的检测行为
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-01-16 Epub Date: 2025-11-14 DOI: 10.1016/j.cplett.2025.142541
Xiaoxue Wu, Guoqing Liu, Wei Shi, Fangyu Ren, Junfeng Wang, Yong Ding
{"title":"Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes","authors":"Xiaoxue Wu,&nbsp;Guoqing Liu,&nbsp;Wei Shi,&nbsp;Fangyu Ren,&nbsp;Junfeng Wang,&nbsp;Yong Ding","doi":"10.1016/j.cplett.2025.142541","DOIUrl":"10.1016/j.cplett.2025.142541","url":null,"abstract":"<div><div>Excited-state intramolecular proton transfer (ESIPT), as a fundamental fluorescence response mechanism, has been widely applied in probe design. In this work, we investigate the effect of the various solvents (Toluene, MeCN, and DMSO) on the phototautomerization pathways and photophysical properties of NH-type 2,3-naphthalimide derivatives (Naph3a and Naph3b) synthesized by Wang et al. The quantum chemical simulations revealed the opposite solvent effects on probes. Solvent enhances H-bond strength and ESIPT efficiency in Naph3b, originating from solvent-induced changes in their electronic population distributions. Dynamic and thermodynamic analyses confirm that DMSO hinders the probe-analyte interactions, preventing Naph3b from responding.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142541"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621152","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
Pressure-induced possible initial decomposition via hydrogen transferring for nitrogen-rich energetic crystal 2-amino-5-azidotetrazole: A first-principles study 富氮高能晶体2-氨基-5-叠氮四唑的氢转移压力诱导可能的初始分解：第一性原理研究
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2026-01-16 Epub Date: 2025-11-21 DOI: 10.1016/j.cplett.2025.142542
Qixuan Du, Yang Li, Xuedong Gong, Xiaowei Wu, Hua Qian
{"title":"Pressure-induced possible initial decomposition via hydrogen transferring for nitrogen-rich energetic crystal 2-amino-5-azidotetrazole: A first-principles study","authors":"Qixuan Du,&nbsp;Yang Li,&nbsp;Xuedong Gong,&nbsp;Xiaowei Wu,&nbsp;Hua Qian","doi":"10.1016/j.cplett.2025.142542","DOIUrl":"10.1016/j.cplett.2025.142542","url":null,"abstract":"<div><div>A first-principles study was performed to explore the effect of pressure on nitrogen-rich energetic crystal 2-amino-5-azidotetrazole. The results reveal that hydrogen transferring is responsible for its possible initial decomposition under high pressure. Pressure progressively narrows band gap and boost the ability of electron transitions. Pressure induces the structural reorganization of hydrogen bond network. Pressure could increase the rigidity, which results in uneven stress distribution, thereby promoting the formation of hot spots. All IR peaks move towards high-frequency region, except for the stretching mode of N<img>H bonds in -NH<sub>2</sub>. Our findings provide theoretical support for the safe use of energetic materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142542"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621151","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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