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Understanding the effect of Ag doping on methanol catalytic oxidation over CeCoOy mixed oxide catalysts 了解银掺杂对CeCoOy混合氧化物催化剂上甲醇催化氧化的影响
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-10-07 DOI: 10.1016/j.cplett.2025.142466
Junhao Jing, Zhitao Han, Sihan Yin, Liangzheng Lin, Tingjun Liu, Chuanqiu Gao, You Tian
{"title":"Understanding the effect of Ag doping on methanol catalytic oxidation over CeCoOy mixed oxide catalysts","authors":"Junhao Jing,&nbsp;Zhitao Han,&nbsp;Sihan Yin,&nbsp;Liangzheng Lin,&nbsp;Tingjun Liu,&nbsp;Chuanqiu Gao,&nbsp;You Tian","doi":"10.1016/j.cplett.2025.142466","DOIUrl":"10.1016/j.cplett.2025.142466","url":null,"abstract":"<div><div>Ag-doped Ce<sub>1-<em>x</em></sub>Ag<sub><em>x</em></sub>CoO<sub><em>y</em></sub> mixed oxide catalysts were synthesized via the sol-gel method and applied to methanol catalytic oxidation. Ag doping induced the oxidation of Co<sup>2+</sup> to Co<sup>3+</sup> and weakened Co<img>O bonds, thereby creating additional adsorption sites and enhancing surface-active oxygen species while lowering the reduction peak temperature. Ce<sub>0.8</sub>Ag<sub>0.2</sub>CoO<sub><em>y</em></sub> catalyst achieved 99.6 % methanol conversion at 110 °C, mainly due to its abundant surface oxygen species and enhanced low-temperature redox capacity, which rapidly replenished the surface lattice oxygen consumed during methanol oxidation, thus facilitating efficient redox cycling.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"882 ","pages":"Article 142466"},"PeriodicalIF":3.1,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236439","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
Electronic, structure, mechanical, optical and thermodynamic properties of double perovskite oxides X2ZrTeO6 (X =Cs, Rb, K): A first-principles study 双钙钛矿氧化物X2ZrTeO6 （X =Cs, Rb， K）的电子、结构、机械、光学和热力学性质的第一性原理研究
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-29 DOI: 10.1016/j.cplett.2025.142438
Yunlong Hou, Yuankai Liu, Liumin Hou, Yuanhua Li, Jia Lin
{"title":"Electronic, structure, mechanical, optical and thermodynamic properties of double perovskite oxides X2ZrTeO6 (X =Cs, Rb, K): A first-principles study","authors":"Yunlong Hou,&nbsp;Yuankai Liu,&nbsp;Liumin Hou,&nbsp;Yuanhua Li,&nbsp;Jia Lin","doi":"10.1016/j.cplett.2025.142438","DOIUrl":"10.1016/j.cplett.2025.142438","url":null,"abstract":"<div><div>Double perovskite compounds remain a central focus in materials research. We investigate the physical properties of X<sub>2</sub>ZrTeO<sub>6</sub> (X = Cs, Rb, K) using first-principles calculations. Our results demonstrate the absence of imaginary frequencies in their phonon spectra, which satisfies the Born-Huang stability criteria and confirms their robust thermodynamic and kinetic stability. Mechanical stability is further verified through elastic constant analysis, with all compounds meeting the criteria: C<sub>11</sub> &gt; 0, C<sub>44</sub> &gt; 0, C<sub>11</sub>-C<sub>12</sub> &gt; 0, and C<sub>11</sub> + 2C<sub>12</sub> &gt; 0. Electronic structure calculations reveal indirect bandgap semiconducting behavior, with HSE06-corrected band gaps of 3.002 eV (Cs), 3.550 eV (Rb), and 3.877 eV (K). Density of states analysis identifies O-p and Zr-d orbitals dominating the valence band maximum and O-p and Te-s states constituting the conduction band minimum, highlighting their role in charge transport. To assess the potential for optoelectronic applications, we calculate key optical properties, including dielectric functions, optical conductivity exceeding 8000 S cm<sup>−1</sup> in the UV range. Thermodynamic studies indicate that the heat capacity approaches the Dulong-Petit limit near 800 K, consistent with high-temperature stability. The combination of stability, tunable bandgap, and strong UV absorption (peak at 5–15 eV) suggests promise for ultraviolet optoelectronic applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"881 ","pages":"Article 142438"},"PeriodicalIF":3.1,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145218558","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
Unveiling the gas sensing and capture potential of the 2D Cu2N monolayer via first-principles study 通过第一性原理研究揭示二维Cu2N单层的气体传感和捕获潜力
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-29 DOI: 10.1016/j.cplett.2025.142442
Zhike Li, Jia Wan, Huabing Shu, Jiyuan Guo
{"title":"Unveiling the gas sensing and capture potential of the 2D Cu2N monolayer via first-principles study","authors":"Zhike Li,&nbsp;Jia Wan,&nbsp;Huabing Shu,&nbsp;Jiyuan Guo","doi":"10.1016/j.cplett.2025.142442","DOIUrl":"10.1016/j.cplett.2025.142442","url":null,"abstract":"<div><div>This study employs first-principles calculations to explore the gas sensing and capture capabilities of the Cu<sub>2</sub>N monolayer for eight gas molecules. Results reveal that Cu<sub>2</sub>N exhibits moderate-to-weak physisorption for non-toxic gases (−0.34 to −0.85 eV), enabling room-temperature recovery for N<sub>2</sub> and CO<sub>2</sub>, while showing strong chemisorption for toxic gases (−1.34 to −2.26 eV). The intrinsic magnetism of Cu<sub>2</sub>N is significantly modulated upon gas adsorption, enhancing electronic interactions. Reversible sensing/capture of NO, H<sub>2</sub>S, SO<sub>2</sub>, and CO is achievable via thermal regulation, whereas NO<sub>2</sub> adsorption is irreversible. These findings highlight Cu<sub>2</sub>N's potential for tunable gas detection and removal applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"881 ","pages":"Article 142442"},"PeriodicalIF":3.1,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145218557","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
Biodegradable ionic liquids in energy storage: Molecular insights into hydration-controlled performance in graphene-based supercapacitors 能量存储中的可生物降解离子液体：石墨烯基超级电容器水化控制性能的分子洞察
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-28 DOI: 10.1016/j.cplett.2025.142440
Matheus R.N. Dias, Matheus A. Arebalo, Henrique A. Chagas, Wesley B. Cardoso, Guilherme Colherinhas
{"title":"Biodegradable ionic liquids in energy storage: Molecular insights into hydration-controlled performance in graphene-based supercapacitors","authors":"Matheus R.N. Dias,&nbsp;Matheus A. Arebalo,&nbsp;Henrique A. Chagas,&nbsp;Wesley B. Cardoso,&nbsp;Guilherme Colherinhas","doi":"10.1016/j.cplett.2025.142440","DOIUrl":"10.1016/j.cplett.2025.142440","url":null,"abstract":"<div><div>Using classical molecular dynamics, this work investigates graphene-based supercapacitors employing amino acid ionic liquids ([emim] + paired with methioninate, phenylalaninate, or serinate) with controlled hydration (0–40 %). Analysis of electric double layer structure, ion distribution, and potential profiles suggests that moderate water content (10–20 %) tends to enhance capacitance and energy density by improving interfacial ordering without significant voltage loss. Phenylalanine-based electrolytes deliver the highest energy storage, while serine offers stability across hydration levels and methionine shows pronounced hydration-driven gains. The biodegradability of these ionic liquids underscores their promise for sustainable, high-performance energy storage devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"881 ","pages":"Article 142440"},"PeriodicalIF":3.1,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183861","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
Nanodiamond seeding by Langmuir Blodgett for diamond film growth Langmuir Blodgett为金刚石薄膜生长而进行的纳米金刚石播种
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-27 DOI: 10.1016/j.cplett.2025.142439
Zhicheng Xing , Zongyan Zhang , Tao Wang , Xiaorui Liu , Haojie Xing , Xinqing Gao , Peigang Han , Bin He , Stephan Handschuh-Wang
{"title":"Nanodiamond seeding by Langmuir Blodgett for diamond film growth","authors":"Zhicheng Xing ,&nbsp;Zongyan Zhang ,&nbsp;Tao Wang ,&nbsp;Xiaorui Liu ,&nbsp;Haojie Xing ,&nbsp;Xinqing Gao ,&nbsp;Peigang Han ,&nbsp;Bin He ,&nbsp;Stephan Handschuh-Wang","doi":"10.1016/j.cplett.2025.142439","DOIUrl":"10.1016/j.cplett.2025.142439","url":null,"abstract":"<div><div>In this study, nanodiamonds chemically modified with C12 and C18 hydrocarbon chains were studied for their use in Langmuir-Blodgett deposition. The hydrophobic nanodiamonds were spread from dichloromethane (best solvent in this study) and a compression of 30 mN/m was used to transfer the nanoparticles onto the silicon substrate. Heating this substrate to 400 °C indicates that the particles do not desorb or form aggregates. Finally, the seeded substrate was used for diamond growth via hot filament chemical deposition (HFCVD), resulting in growth of a ca. 2.8 ± 0.1 μm thick diamond film without pinholes, illustrating the feasibility of this approach.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"881 ","pages":"Article 142439"},"PeriodicalIF":3.1,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183860","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
Designing small organic compounds with ultrastrong dipole moments 设计具有超强偶极矩的小有机化合物
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-26 DOI: 10.1016/j.cplett.2025.142435
Ricardo Pino-Rios
{"title":"Designing small organic compounds with ultrastrong dipole moments","authors":"Ricardo Pino-Rios","doi":"10.1016/j.cplett.2025.142435","DOIUrl":"10.1016/j.cplett.2025.142435","url":null,"abstract":"<div><div>Azulene's dipole moment was enhanced via electron-donating (–NH₂) and -withdrawing (–CN) group substitution, guided by its reactivity. Derivatives were classified into four groups. DFT calculations show donor-acceptor pairs across rings yield the highest dipoles (up to 16.3 D gas phase, 29.2 D in water). Electrostatic potential maps confirm charge separation, aligning with dipole direction. Global aromaticity (MCI, AV1245 indices) decreases with increasing dipole moment, showing moderate correlation. Combining azulene's intrinsic polarization with strategic substitution enables small organic compounds with ultrastrong dipoles, providing a basis for highly polar π-conjugated systems relevant to organic electronics and optoelectronics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"881 ","pages":"Article 142435"},"PeriodicalIF":3.1,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183862","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
Theoretical study of nitrogen and phosphorus dual-doped monolayer graphene and its oxides by X-ray spectroscopy 氮磷双掺杂单层石墨烯及其氧化物的x射线光谱理论研究
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-25 DOI: 10.1016/j.cplett.2025.142431
Jiayuan Qi , Tao Gao, Yuling Wang, Ting Wang
{"title":"Theoretical study of nitrogen and phosphorus dual-doped monolayer graphene and its oxides by X-ray spectroscopy","authors":"Jiayuan Qi ,&nbsp;Tao Gao,&nbsp;Yuling Wang,&nbsp;Ting Wang","doi":"10.1016/j.cplett.2025.142431","DOIUrl":"10.1016/j.cplett.2025.142431","url":null,"abstract":"<div><div>The geometrical electronic structures of eight N, P co-doped graphene molecules and their possible oxidized derivatives have been explored as well as their C 1 s and N 1 s X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure spectra (NEXAFS) have been simulated at the density functional theory (DFT) level. The simulated spectra agree good with the experimental results. The combination of the XPS spectra and NEXAFS spectra can give effective information for the structural identification of the eight N, P double-doped graphene molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"879 ","pages":"Article 142431"},"PeriodicalIF":3.1,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216862","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
Can dual donor with an azo group as a π-spacer enhance the dye-sensitized solar cell performance? 以偶氮基为π间隔剂的双给体能否提高染料敏化太阳能电池的性能？
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-24 DOI: 10.1016/j.cplett.2025.142434
Anjali Devi Vasarla, Preeti Nanda Sahu, Anjali Jha, Anik Sen
{"title":"Can dual donor with an azo group as a π-spacer enhance the dye-sensitized solar cell performance?","authors":"Anjali Devi Vasarla,&nbsp;Preeti Nanda Sahu,&nbsp;Anjali Jha,&nbsp;Anik Sen","doi":"10.1016/j.cplett.2025.142434","DOIUrl":"10.1016/j.cplett.2025.142434","url":null,"abstract":"<div><div>This study presents computational analysis of eight azo-based dye sensitizers with mono- and dual-donors for dye-sensitized solar cells (DSSCs). Using DFT and TD-DFT methods, we evaluated electronic structures, photophysical properties, and photovoltaic performance. Dual-donor dyes showed narrower HOMO–LUMO gaps, better electron delocalization, and stronger intramolecular charge-transfer than mono-donor dyes. Electrostatic potential and charge density analyses confirmed enhanced charge separation. Light harvesting efficiency, electron injection, and dye regeneration energies—were correlated with efficiency. Among all, Dual-donor <em>N</em>,<em>N</em>-Dimethylaniline (<strong>DM3</strong>) exhibited superior performance with 15.21 % theoretical efficiency. Perylene-based dyes, despite high λ<sub>max</sub> values, were less efficient, highlighting donor–π–acceptor design importance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"879 ","pages":"Article 142434"},"PeriodicalIF":3.1,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155434","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
Transition metal atoms supported by Janus NbSSe monolayer for overall water splitting and oxygen reduction: A computational study 由Janus NbSSe单层支撑的过渡金属原子对整体水分解和氧还原的计算研究
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-23 DOI: 10.1016/j.cplett.2025.142432
Wenjing Hu, Aiyu Yang, Caixia Zhong, Xingxing Yu
{"title":"Transition metal atoms supported by Janus NbSSe monolayer for overall water splitting and oxygen reduction: A computational study","authors":"Wenjing Hu,&nbsp;Aiyu Yang,&nbsp;Caixia Zhong,&nbsp;Xingxing Yu","doi":"10.1016/j.cplett.2025.142432","DOIUrl":"10.1016/j.cplett.2025.142432","url":null,"abstract":"<div><div>Transition metal (TM) atom anchored NbSSe (TM@NbSSe) monolayers show excellent stability. The |ΔG<sub>⁎H</sub>| of Nb@NbSSe monolayers is only 0.003 eV, which can be alternatives of Pt catalyst. Besides, Nb@NbSSe exhibits the highest <em>i</em><sub>0</sub> of −0.33 A/cm<sup>2</sup>. Pd@NbSSe monolayer can work as a bifunctional catalyst for OER/ORR, exhibiting η<sup>OER</sup>/η<sup>ORR</sup> of 0.42/0.22 V, while Pt@NbSSe can be excellent bifunctional catalyst for HER/OER, with η<sup>HER</sup>/η<sup>ORR</sup> of 0.09/0.47 V. Volcano plots and contour maps were built to describe the activity trend based on the scaling relationship. d band center and oxidation state were employed to disclose the origin of OER and ORR performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"879 ","pages":"Article 142432"},"PeriodicalIF":3.1,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155436","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
Chiral inversion and nonlinear optical response of pseudo[7]catenane-type pillar[8]arene derivatives: Solvent effects and physical mechanisms 伪[7]链烷型柱[8]芳烃衍生物的手性反转和非线性光学响应：溶剂效应和物理机制
IF 3.1 3区 化学
Chemical Physics Letters Pub Date : 2025-09-23 DOI: 10.1016/j.cplett.2025.142297
Qingqing Jia , Xiaoming Guo , Xinwen Gai, Jingang Wang, Bin Pan
{"title":"Chiral inversion and nonlinear optical response of pseudo[7]catenane-type pillar[8]arene derivatives: Solvent effects and physical mechanisms","authors":"Qingqing Jia ,&nbsp;Xiaoming Guo ,&nbsp;Xinwen Gai,&nbsp;Jingang Wang,&nbsp;Bin Pan","doi":"10.1016/j.cplett.2025.142297","DOIUrl":"10.1016/j.cplett.2025.142297","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) and wavefunction analysis to elucidate the solvent-driven chiral inversion mechanism in molecular universal joint 3 (MUJ3). Key parameters were quantified via the SMD model, revealing a nonlinear correlation with optical responses. UV–Vis spectra exhibited significant solvent-induced red-shifts (<span><math><mrow><mi>Δ</mi><mi>λ</mi></mrow></math></span>_max up to 20 nm), attributed to enhanced electron localization and suppressed charge transfer (CT) via transition density matrix (TDM) and charge density difference (CDD) analyses. Notably, formamide and 1,2-DiBromoEthane maximized two-photon absorption cross-sections (<span><math><mi>σ</mi></math></span>_TPA <span><math><mo>≈</mo></math></span> 118 GM) through synergistic modulation of transition dipole moments. These findings provide strategies for manipulating supramolecular chiroptics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"881 ","pages":"Article 142297"},"PeriodicalIF":3.1,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145218531","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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