Chemical Physics Letters最新文献

{"title":"Exploring the potential of perovskite LaBO3 (B = Co, Fe, Cu, Al) as an efficient and durable hydrogen production catalyst for methanol steam reforming: Experimental and DFT studies","authors":"Tianyun Zhao ,&nbsp;Qiuwan Shen ,&nbsp;Gaokui Chen ,&nbsp;Xin Zhang ,&nbsp;Martin Andersson ,&nbsp;Shian Li","doi":"10.1016/j.cplett.2024.141778","DOIUrl":"10.1016/j.cplett.2024.141778","url":null,"abstract":"<div><div>In this study, LaBO₃ (B = Co, Fe, Cu, Al) perovskite catalysts were introduced for Methanol Steam Reforming (MSR). Results showed that LaCoO₃ displayed a 100 % methanol conversion efficiency and a notable hydrogen production rate of 7.86 mol/min/g_cat, maintaining stability for more than 40 h at 600 °C. Theoretical computations indicate that the CH₃O dehydrogenation to CH₂O (a rate-determining process) occurs without methanol breaking down into methane and coke, thus ensuring its long-lasting stability. The fusion of experimental findings with theoretical forecasts underscores the prowess of LaCoO₃ as a remarkable perovskite catalyst and its extensive possibilities in the realm of methanol hydrogen generation.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141778"},"PeriodicalIF":2.8,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757323","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}

{"title":"Fabrication of Eu-doped 3D flower-like BiOBr photocatalyst for boosted photoreduction CO2 performance","authors":"Tao Ding ,&nbsp;Yiran Hu ,&nbsp;Zhen Nie ,&nbsp;Qian Wu ,&nbsp;Mianping Zheng ,&nbsp;Yong Huang","doi":"10.1016/j.cplett.2024.141774","DOIUrl":"10.1016/j.cplett.2024.141774","url":null,"abstract":"<div><div>Here, Eu-doped BiOBr photocatalysts were prepared by a one-step hydrothermal method using ethylene glycol as solvent and hexadecyl trimethyl ammonium bromide (CTAB) as Br source. The photocatalytic CO₂ reduction performance of the samples under xenon lamp illumination was examined. The results indicate that Eu doped BiOBr exhibits a higher activity of photocatalytic CO₂ reduction to CO/CH₄ compared to the reference BiOBr. Moreover, The Eu doped BiOBr sample showed a remarkable stability in cycling experiments. This work provides a useful reference for optimizing design of 3D flower BiOBr photocatalyst to improve photocatalytic CO₂ reduction efficiency.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141774"},"PeriodicalIF":2.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721835","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}

{"title":"Investigation of the effect of ferroelectric polarization on the spin state of spin crossover complexes embedded in a piezopolymer matrix","authors":"Ion Soroceanu ,&nbsp;Onkar Kulkarni ,&nbsp;Eric Dantras ,&nbsp;Aurelian Rotaru ,&nbsp;Lionel Salmon ,&nbsp;Gábor Molnár ,&nbsp;Azzedine Bousseksou","doi":"10.1016/j.cplett.2024.141775","DOIUrl":"10.1016/j.cplett.2024.141775","url":null,"abstract":"<div><div>Recent experiments indicate that the spin state of molecules adjacent to ferroelectric layers depends on the magnitude and direction of the polarization. Since similar effects could arise in nanocomposites, we synthesized samples with spin crossover particles embedded in a ferroelectric polymer. The spin transition phenomenon in the poled and non-poled composites was investigated by hot-stage optical microscopy and calorimetry, but no sizeable effect of the poling on the spin-state equilibrium was detected. On the other hand, subtle matrix effects on the spin crossover properties and a rather unusual sensitivity of the spin transition on thermal annealing was detected.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141775"},"PeriodicalIF":2.8,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744075","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}

{"title":"Effect of Co-B on the hydrogen storage properties of LiAlH4","authors":"Xue Li ,&nbsp;Xueping Zheng ,&nbsp;Qiuhua Ma ,&nbsp;Bo Xu ,&nbsp;Yarong Wang ,&nbsp;Yuankui Li","doi":"10.1016/j.cplett.2024.141764","DOIUrl":"10.1016/j.cplett.2024.141764","url":null,"abstract":"<div><div>In this work, the effect of Co-B on the dehydrogenation properties of LiAlH₄ was investigated. The results show that, the amount of hydrogen released from LiAlH₄ doped with 5 wt% Co-B was 7.7 wt% at 200 °C, which increased by 6.9 % compared to pure LiAlH₄, and the initial dehydrogenation temperature was reduced by 30 °C. In addition, it can release 5.0 wt% H₂ at 120 °C, which is 5 times the original dehydrogenation. Meanwhile, the scanning electron microscope and X-ray diffractometer showed that the addition of Co-B formed a new active substance AlCo, which could improve the dehydrogenation performance of LiAlH₄.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141764"},"PeriodicalIF":2.8,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721830","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}

{"title":"Theoretical study on the synthesis of HMX via nitrolysis of TAT promoted by ionic liquids","authors":"Huaxin Liu ,&nbsp;Xinyuan Huo ,&nbsp;Yinhua Ma ,&nbsp;Shuhui Yin ,&nbsp;Haixiang He ,&nbsp;Fangjian Shang","doi":"10.1016/j.cplett.2024.141773","DOIUrl":"10.1016/j.cplett.2024.141773","url":null,"abstract":"<div><div>The synthesis of HMX via the TAT method offers an effective strategy. However, the difficulty in synthesizing HMX is mainly limited by the nitration reaction of TAT. Ionic liquids have been shown to facilitate the nitration of energetic materials. Despite these advancements, the theoretical insight for how ionic liquids enhance the selective nitration is still inadequate. This study indicates that the energy barriers for each rate-determining step of the nitration process in ionic liquid solutions are lower compared to those in aqueous solutions, significantly influencing the formation of complexes at different reaction sites of TAT during the initial nitration stages.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141773"},"PeriodicalIF":2.8,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721831","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}

{"title":"Preparation of GO/BiOI composites and their degradation performance in Congo red solution","authors":"Jianling He ,&nbsp;Ruqin Gao ,&nbsp;Zhuohang Wang ,&nbsp;Weihua Li ,&nbsp;Xin Cai ,&nbsp;Guoting Li ,&nbsp;Bingfei Yang","doi":"10.1016/j.cplett.2024.141771","DOIUrl":"10.1016/j.cplett.2024.141771","url":null,"abstract":"<div><div>GO/BiOI photocatalytic nanocomposites were synthesized through a hydrolysis precipitation method, utilizing (Bi(NO₃)₃·5H₂O) as the bismuth precursor and graphene oxide (GO) as the substrate. The removal effect of the material on Congo red (CR) in water was investigated by taking CR as the target pollutant. The composite’s structure and characteristics were examined through various analytical methods, including XRD, BET, FT-IR, FE-SEM, TEM, and UV–Vis techniques. The findings indicate that the integration of GO with BiOI preserves the layered crystalline structure of BiOI and mitigates particle aggregation. The specific surface area of the GO/BiOI composites increased significantly, from 21.98 m²/g for BiOI to 80.2586 m²/g, and the bandgap was decreased from 1.94 eV to 1.82 eV. The GO/BiOI photocatalytic degradation conformed to the first-order kinetic model. When the initial concentration of CR was 20 mg/L, the rate constant was the largest, and the correlation coefficient was 0.9988. At a dosage of 200 mg/L for GO/BiOI, with an initial concentration of 20 mg/L for CR solution, a pH level of 5, and under LED illumination at 12 W, the composite material achieved a CR removal efficiency of 96.09 %. After being reused five times, the removal rate could still reach more than 90 %.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141771"},"PeriodicalIF":2.8,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757317","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}

{"title":"Low Dimensional vanadium pentoxide nanomaterial: Experimental and theoretical characterization on enhancing LED performance","authors":"V. Saravanakannan ,&nbsp;T. Ganesh ,&nbsp;K. Vinoth ,&nbsp;P. Senthilkumar ,&nbsp;M. Maria Sylvester ,&nbsp;M. Sivasubramanian ,&nbsp;T.C. Sabarigirisun","doi":"10.1016/j.cplett.2024.141768","DOIUrl":"10.1016/j.cplett.2024.141768","url":null,"abstract":"<div><div>Comprehensive understanding about the novel approach of sysnthesis of hierarchically structured pure and doped vanadium oxides using hydrothermal route. Delocalization electron transition appears the strong absorption band at 361.31 nm in the Photoluminescence (PL) signals. In dual doped samples this absorption increases the optical absorption in visible region (blue-green). Cyclic Voltammetry (CV) results obtained for pure and doped materials shows the expanded anodic and cathodic peaks of pure substance. The quantum chemical calculations analysis gives prominent molecular geometry. The confirmation analysis, Molecular Electrostatic Potential (MEP) reveals that cation doped substance has minimum energy. The biological activities of selected samples are characterized.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141768"},"PeriodicalIF":2.8,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721833","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}

{"title":"The investigation on the structural, electronic and optical properties of wide band gap semiconductor material Bi24M2O40 (M = Si, Ge, As, P)","authors":"Yunshuang Geng ,&nbsp;Xudong Zhang ,&nbsp;Feng Wang","doi":"10.1016/j.cplett.2024.141765","DOIUrl":"10.1016/j.cplett.2024.141765","url":null,"abstract":"<div><div>The mechanical, optical, electrical and thermal properties of Bi₂₄M₂O₄₀ (M = Si, Ge, As, P) are calculated by using the first-principles calculations based on density functional. The results show that Bi₂₄Si₂O₄₀ has the highest elastic constant C₁₁ (195.27), strong crush resistance on the A-axis, the largest bulk modulus (111.9GPa) and shear modulus (60.1GPa), the greatest crush resistance and the strongest shear deformation resistance. Bi₂₄As₂O₄₀ has the highest hardness (9.0GPa). According to Pugh’s rule, Bi₂₄Si₂O₄₀ and Bi₂₄Ge₂O₄₀ are inherently ductile, while Bi₂₄P₂O₄₀ and Bi₂₄As₂O₄₀ are inherently brittle. The structural energy band curves show that Bi₂₄M₂O₄₀ (M = Si, Ge, As, P) belongs to the direct band gap semiconductor. The static dielectric functions of Bi₂₄Si₂O₄₀, Bi₂₄Ge₂O₄₀, Bi₂₄P₂O₄₀ and Bi₂₄As₂O₄₀ are 4.37, 4.45, 4.47 and 4.49, respectively. The maximum absorption coefficient of Bi₂₄P₂O₄₀ is greater than that of the other three crystals and its maximum absorption coefficient is close to 2 × 10⁵cm⁻¹. In the far ultraviolet region, Bi₂₄Ge₂O₄₀ has the highest reflectivity and can be used in semiconductor shading devices. In the range of 0–10 eV, the dielectric function curves of E_X direction and E_Z direction have high anisotropy. If it is greater than 10 eV, it is isotropic. Bi₂₄P₂O₄₀ has the best thermodynamic stability at high temperatures. The order of phase stability of four semiconductor is Bi₂₄As₂O₄₀ &gt; Bi₂₄P₂O₄₀ &gt; Bi₂₄Ge₂O₄₀ &gt; Bi₂₄Si₂O₄₀.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141765"},"PeriodicalIF":2.8,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703229","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}

{"title":"Structural features of large-size tetrametallic Ag-Au-Pd-Pt clusters","authors":"Xia Wu,&nbsp;Yue Zhang","doi":"10.1016/j.cplett.2024.141766","DOIUrl":"10.1016/j.cplett.2024.141766","url":null,"abstract":"<div><div>The stable structures of multi-metallic clusters are fundamentally important for exploring the electrochemical and catalytic properties, and putative global minima of tetrametallic Ag-Au-Pd-Pt clusters within 147 atoms are optimized. Results showed that the dominant motif of the investigated 55-atom clusters is icosahedron. The optimization of 75-, 101, and 147-atom clusters showed that their configurations are affected by the atomic compositions. The characteristic of atomic distribution is also discussed. Furthermore, the structural transformation from icosahedral Pt₁₃ cluster to Pd₄₂Pt₁₃, then to Ag-Pd-Pt and Au-Pd-Pt, and finally to 147-atom Ag-Au-Pd-Pt clusters with icosahedral motifs is analyzed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141766"},"PeriodicalIF":2.8,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721834","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}

{"title":"Modulation of surface plasmon polariton lasing modes via nanowire-metal contact distance and area","authors":"Zi-Chen Li ,&nbsp;Qi-Xuan Yang ,&nbsp;Mu-Ze Li ,&nbsp;Xiao-Jun Zhu ,&nbsp;Mukhtiar Ali ,&nbsp;Wei-Long Liu ,&nbsp;Shan Lin ,&nbsp;Qing-Xin Yang ,&nbsp;Peng Jin","doi":"10.1016/j.cplett.2024.141749","DOIUrl":"10.1016/j.cplett.2024.141749","url":null,"abstract":"<div><div>This study employs numerical simulations to investigate the impact of different nanowire-metal contact configurations on a CH₃NH₃PbBr₃ nanowire laser positioned on a silver film. The results reveal that increasing the contact distance decreases the local electric field and shortens the surface plasmon polariton (SPP) laser wavelength. Conversely, a greater overlap between the nanowire and the metal results in a longer SPP laser wavelength. Notably, when the metal sheet is centrally aligned with the nanowire, the laser spectrum generally shifts to shorter wavelengths, except at node number 2. These findings provide valuable design insights for optimizing nanowire lasers in optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141749"},"PeriodicalIF":2.8,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655881","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}