Chemical Physics最新文献_第2页

Theoretical calculation of single-atom supported BN catalyzing CO2 hydrogenation to formic acid: A first principles study 单原子负载BN催化CO2加氢制甲酸的理论计算：第一性原理研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-22 DOI: 10.1016/j.chemphys.2025.112781

Naimatullah , Yuanyuan Cui , Qinqin Yuan , Longjiu Cheng

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Cross sections for scattering of excited argon atoms on helium atom 受激氩原子在氦原子上散射的截面

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-22 DOI: 10.1016/j.chemphys.2025.112770

A. Pershin , S. Miroshnichenko , A. Palov

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Design and performance study of nitrogen-containing cuneane derivatives 含氮烷衍生物的设计与性能研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-22 DOI: 10.1016/j.chemphys.2025.112779

Dongrun Tang , Yunlu Li , Xuan Zhang , Mei Xue , Jianlong Wang , Lizhen Chen

{"title":"Design and performance study of nitrogen-containing cuneane derivatives","authors":"Dongrun Tang , Yunlu Li , Xuan Zhang , Mei Xue , Jianlong Wang , Lizhen Chen","doi":"10.1016/j.chemphys.2025.112779","DOIUrl":"10.1016/j.chemphys.2025.112779","url":null,"abstract":"<div><div>This study introduces nitrogen atoms into the cuneane based on the structural characteristics of β-HMX and ε-CL-20, forming a nitrogen-containing cuneane (CuneaneN) core structure. The compounds CuN-1 to CuN-8 are then designed by modifying the structure with -NO2 groups. The molecular structure, crystal density, oxygen balance, enthalpy of formation, detonation performance, and safety of these compounds are evaluated using density functional theory (DFT). The results show that as the number of nitro groups increases, the crystal density and enthalpy of formation gradually increase, while the oxygen balance initially increases and then decreases, which affects the detonation performance. Furthermore, the calculations reveal that as the number of nitro groups increases, the sensitization effect within the molecules strengthens, leading to an increase in impact sensitivity and a decrease in thermal stability. Among these compounds, CuN-5 exhibits the best performance (ρ = 1.93 g<math><mo>·</mo></math>cm-3, Q = 1690.47 cal<math><mo>·</mo></math>g-1, D = 9.49 km<math><mo>·</mo></math>s-1, p = 42.47 GPa, BDE of N-NO2 = 183.94 kJ<math><mo>·</mo></math>mol-1, BDE of C-NO2 = 279.42 kJ<math><mo>·</mo></math>mol-1, h50 = 9.55 cm). These findings indicate that the construction of nitrogen-containing cage molecules, combined with the modification of energetic groups, can lead to the design of high-energy-density materials with excellent performance and good safety.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112779"},"PeriodicalIF":2.0,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144137940","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}

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Influences of secondary and tertiary amines in epoxy resins on water dynamics by all-atomic molecular dynamics simulations 全原子分子动力学模拟环氧树脂中仲叔胺对水动力学的影响

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-21 DOI: 10.1016/j.chemphys.2025.112766

Yuji Higuchi , Yasuyuki Nakamura , Masanobu Naito , Yoshihisa Fujii

引用次数: 0

Investigation on optical illumination effect on transport properties and resistive switching of poly crystalline BiFeO3/ITO heterojunction 光学照明对多晶BiFeO3/ITO异质结输运特性和阻性开关的影响

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-21 DOI: 10.1016/j.chemphys.2025.112782

H.K. Rathod , Davit Dhruv , M.V. Kanani , Alpa Zankat , R.K. Trivedi , A.D. Joshi , P.S. Solanki , N.A. Shah

{"title":"Investigation on optical illumination effect on transport properties and resistive switching of poly crystalline BiFeO3/ITO heterojunction","authors":"H.K. Rathod , Davit Dhruv , M.V. Kanani , Alpa Zankat , R.K. Trivedi , A.D. Joshi , P.S. Solanki , N.A. Shah","doi":"10.1016/j.chemphys.2025.112782","DOIUrl":"10.1016/j.chemphys.2025.112782","url":null,"abstract":"<div><div>In the present studies we reported the optical modulation of charge transport and resistive switching behavior in polycrystalline BiFeO3 thin film deposited ITO coated glass substrate via the chemical solution deposition technique. Structural analysis using grazing angle incidence X-ray diffraction (GIXRD) confirms the formation of polycrystalline BiFeO3 phase. The current-voltage characteristics were measured under both dark and illuminated conditions (White light LED 450–470 nm Philips LUXEON 3030 2D) in a current perpendicular to plane (CPP) configuration with Ag as top electrode and ITO as bottom electrode at room temperature .Optical illumination significantly enhanced the current response,notably at +1 V suggesting efficient photoinduced carrier generation and transport .Resistive switching, investigated under cyclic bias of 0 V → +2 V → 0 V → -2 V → 0 V,exhibited notable improvement in switching performance under illumination. Charge transport analysis indicates that the conduction is governed by space charge limited current (SCLC) mechanism under both dark and light conditions. These findings demonstrate a strong correlation between optical excitation and resistive switching in BiFeO3 films, providing insights into the design of photo assisted nonvolatile memory elements and light responsive oxide electronics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112782"},"PeriodicalIF":2.0,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144125309","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}

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Investigation on the effect of surface orientations on helium behavior using first-principles 用第一性原理研究表面取向对氦行为的影响

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-20 DOI: 10.1016/j.chemphys.2025.112783

ShuLong Wen , Min Pan , XiangYang Wang , HuiQiu Deng

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Influence of electrodes in enhancing the thermoelectric performance of Mn-Cn-Mn (n = 7) molecular chain 电极对提高Mn-Cn-Mn （n = 7）分子链热电性能的影响

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-19 DOI: 10.1016/j.chemphys.2025.112772

Shankar Prasad Mitra , Partha Sarkar , Ajit Biswas , Dipankar Adak , Sabyasachi Sen

{"title":"Influence of electrodes in enhancing the thermoelectric performance of Mn-Cn-Mn (n = 7) molecular chain","authors":"Shankar Prasad Mitra , Partha Sarkar , Ajit Biswas , Dipankar Adak , Sabyasachi Sen","doi":"10.1016/j.chemphys.2025.112772","DOIUrl":"10.1016/j.chemphys.2025.112772","url":null,"abstract":"<div><div>The present study enlightens an in-depth investigation into the comparative analysis of thermoelectric performance between g-<math><msub><mi>C</mi><mn>4</mn></msub><msub><mi>N</mi><mn>3</mn></msub></math>and graphene electrodes with a molecular chain of Mn-Cn-Mn (<math><mi>n</mi><mo>=</mo><mn>7</mn></math>), a one-dimensional (1-D) thermoelectric system as the molecular channel. The study explores the critical factors influencing the figure of merit (ZT) and the overall thermoelectric behaviour of these systems. Results demonstrate that at lower temperatures an efficient thermoelectric device with high ZT is obtained with g-<math><msub><mi>C</mi><mn>4</mn></msub><msub><mi>N</mi><mn>3</mn></msub><mspace></mspace></math>electrodes; however, the same is not maintained above 225 K; instead, better and consistent thermoelectric performance at higher temperatures is obtained with Graphene electrodes. Our study therefore highlights the crucial role of the choice of electrodes in deciding final thermoelectric performance. The thermoelectric performance is analysed through the system's temperature dependence of the Seebeck coefficient, electrical conductance, and thermal conductance. It is observed that temperature dependence of Seebeck coefficient (S) has a direct impact on ZT variation. The high thermal conductivity (k) along with low S of graphene electrode is responsible for relatively lower ZT despite large higher electrical conductivity (<math><msub><mi>G</mi><mi>e</mi></msub><mo>)</mo><mo>.</mo></math>Throughout the range of temperature variation, the electronic part of thermal conductivity (k) is found to be weaker than the phononic part in both systems.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112772"},"PeriodicalIF":2.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144125306","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}

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First-principles study of hydrazinium nitroformate and Copper(I) 5-nitrotetrazolate: Eco-friendly substitutes for ammonium dinitramide and lead azide 硝基甲酸肼和(I) 5-硝基四氮化铜：二硝酰胺铵和叠氮化铅的环保替代品的第一性原理研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-19 DOI: 10.1016/j.chemphys.2025.112763

Prathap Kumar Jharapla , G. Vaitheeswaran

{"title":"First-principles study of hydrazinium nitroformate and Copper(I) 5-nitrotetrazolate: Eco-friendly substitutes for ammonium dinitramide and lead azide","authors":"Prathap Kumar Jharapla , G. Vaitheeswaran","doi":"10.1016/j.chemphys.2025.112763","DOIUrl":"10.1016/j.chemphys.2025.112763","url":null,"abstract":"<div><div>First-principles calculations were performed to investigate Hydrazinium Nitroformate (HNF) and Copper(I) 5-nitrotetrazolate (DBX-1) as potential replacements for ammonium dinitramide (ADN) and lead azide (LA). Optimized structural parameters show excellent agreement with experimental data, validating our approach. Vibrational analysis reveals high-frequency NH<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> and NO<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> modes, indicating molecular stability. Elastic constants confirm mechanical stability, with HNF being more sensitive along the <math><mi>a</mi></math>-axis and DBX-1 along the <math><mi>c</mi></math>-axis. Electronic structure calculations using the TB-mBJ potential yield band gaps of 3.01 eV (HNF) and 1.09 eV (DBX-1). Partial density of states reveals dominant N-2<math><mi>p</mi></math> and O-2<math><mi>p</mi></math> contributions in HNF, while DBX-1 shows strong hybridization among Cu-<math><mrow><mi>d</mi><mo>/</mo><mi>p</mi></mrow></math>, O-2<math><mi>p</mi></math>, and N-<math><mi>p</mi></math> orbitals. Optical properties show that DBX-1 has a high refractive index and low reflectivity in the visible range, whereas HNF demonstrates strong UV absorption, highlighting their potential for safer energetic materials with added optoelectronic applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112763"},"PeriodicalIF":2.0,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144125308","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}

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Spinel-type nickel iron oxide anchored on conducting polymer PANI: A novel electrocatalyst for hydrogen evolution reaction (HER) 尖晶石型镍氧化铁锚定导电聚合物聚苯胺：一种新型析氢反应电催化剂

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-18 DOI: 10.1016/j.chemphys.2025.112775

Ayesha Faiz , Imen Safra , Tahani Rahil Aldhafeeri , Syed Kashif Ali , Abhinav Kumar

{"title":"Spinel-type nickel iron oxide anchored on conducting polymer PANI: A novel electrocatalyst for hydrogen evolution reaction (HER)","authors":"Ayesha Faiz , Imen Safra , Tahani Rahil Aldhafeeri , Syed Kashif Ali , Abhinav Kumar","doi":"10.1016/j.chemphys.2025.112775","DOIUrl":"10.1016/j.chemphys.2025.112775","url":null,"abstract":"<div><div>The growing need for sustainable energy has encouraged researchers to emphasize on establishing strong electroactive catalysts for improved water-splitting processes. Water-electrolysis study demands electroactive catalysts having outstanding electrocatalytic efficiency and ecologically friendly characteristics to develop considerable hydrogen energy sources. In this work, NiFe2O4/PANI nanocomposite was produced through a hydrothermal approach for hydrogen evolution reaction (HER). The manufactured electrocatalysts were investigated via various physical approaches to analyze the crystallinity, surface area and elemental composition. The electrochemical performance of fabricated NiFe2O4/PANI nanocomposite was studied under 1 M KOH, revealing distinctive HER performance with least overpotential (ƞ) of −161 mV to yield current density (j) -10 mA/cm2 which is substantially smaller than −218 mV found for pristine NiFe2O4. Additionally, electrocatalyst NiFe2O4/PANI attains least Tafel slope (63 mV/dec), provides means of electron transport with prolonged durability (50 h) as evaluated by chronoamperometry technique. NiFe2O4/PANI has a high potential for water electrolysis as well as other electrochemical procedures owing to its large surface area, several active sites, outstanding durability, fast electron transportation, minimal resistivity and suitable electrical conductivity. As a result, this work shows that the highly effective NiFe2O4/PANI nanocomposite serves as the catalyst for future energy-related applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112775"},"PeriodicalIF":2.0,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115416","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}

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First-principles calculations to investigate structural, electronic, elastic and thermal properties of Mg doped Ti2Ni intermetallics 第一性原理计算研究了Mg掺杂Ti2Ni金属间化合物的结构、电子、弹性和热性能

IF 2 3区化学

Chemical Physics Pub Date : 2025-05-15 DOI: 10.1016/j.chemphys.2025.112776

Yuqi Wang , Fangfang Wu , Yuhao Xia , Jie Wang , Hongsheng Zhao , Huanming Chen

{"title":"First-principles calculations to investigate structural, electronic, elastic and thermal properties of Mg doped Ti2Ni intermetallics","authors":"Yuqi Wang , Fangfang Wu , Yuhao Xia , Jie Wang , Hongsheng Zhao , Huanming Chen","doi":"10.1016/j.chemphys.2025.112776","DOIUrl":"10.1016/j.chemphys.2025.112776","url":null,"abstract":"<div><div>The electronic, elastic and thermal properties of Mg doped Ti2Ni intermetallics are predicted based on DFT theory. The results show that Ti site is preferentially substituted by Mg atoms and a resonance effect occurs between Mg–2p and Ti–3d orbitals, causing the TDOS peak near Fermi level to split with dopant concentration increasing, resulting in the strength increases and ductility decreases correspondingly. The elastic constants indicated that the bulk, shear and Young's modulus of doped compound are lower than that of the undoped ones. The BH/GH ratio of doped system is greater than 1.75 and the Poisson's ratio is above 0.26. Comparatively, the (Ti64–x + Mgx)Ni32 exhibits greater elastic strength than that of Ti64(Ni32–x + Mgx). Doping leads to a relatively lower covalent character in Ti64(Ni32–x + Mgx) and stronger bonding capability in (Ti64–x + Mgx)Ni32, resulting in a significant changes in modulus. Consequently, the Debye temperature of the (Ti64–x + Mgx)Ni32 is higher than that of the Ti64(Ni32–x + Mgx).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"597 ","pages":"Article 112776"},"PeriodicalIF":2.0,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144089806","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