{"title":"DFT study of small gas molecules (C2H2, CH4, CO and H2) adsorbed on Au, Ag-doped ZnO monolayer","authors":"Qing An , Juan Li , Jian Peng , Lan Hu","doi":"10.1016/j.cplett.2025.142043","DOIUrl":"10.1016/j.cplett.2025.142043","url":null,"abstract":"<div><div>In this paper, the interactions of small gas molecules (C<sub>2</sub>H<sub>2</sub>, CH<sub>4</sub>, CO and H<sub>2</sub>) with pure ZnO, Ag-ZnO and Au-ZnO monolayer were investigated using DFT calculations to explore their potential applications as gas sensing. Among them, the adsorption effect on C<sub>2</sub>H<sub>2</sub> and CH<sub>4</sub> was better with an increase of 1 eV in adsorption energy, and the adsorption effect of other gases was improved (CO: −0.63 eV to −1.03 eV, H<sub>2</sub>: −0.68 to −1.44 eV). The increase in adsorption energy was explained by parameters such as charge transfer, density of states and work function. Meanwhile, intrinsic ZnO is unsuitable for gas detection and adsorption, while the Au-ZnO monolayer suits C<sub>2</sub>H<sub>2</sub>, CH<sub>4</sub>, CO and H<sub>2</sub> detection. The electrical conductivity of the adsorption models is changed to varying degrees after gas adsorption. The research results act as a theoretical foundation for constructing gas sensors with a ZnO-based material.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142043"},"PeriodicalIF":2.8,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682298","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}
Ruiyi Fu , Feng Zhou , Hongxiang Si , Beibei Xiao , Xiaobao Jiang
{"title":"Size-dependent catalytic activation energy of Pt nanocrystals","authors":"Ruiyi Fu , Feng Zhou , Hongxiang Si , Beibei Xiao , Xiaobao Jiang","doi":"10.1016/j.cplett.2025.142033","DOIUrl":"10.1016/j.cplett.2025.142033","url":null,"abstract":"<div><div>Based on a size-dependent melting model, we present a thermodynamic expression to describe the catalytic activation energy <em>E</em><sub>a</sub>(<em>D</em>)/<em>E</em><sub>a</sub> of Pt nanocrystals. As the size drops, the <em>E</em><sub>a</sub>(<em>D</em>)/<em>E</em><sub>a</sub> curves gradually decrease, which is consistent with the prediction of our model and other theoretical models and experimental results. In addition, we find that <em>E</em><sub>a</sub>(<em>D</em>)/<em>E</em><sub>a</sub> is correlated with the root mean square displacement ratio of the surface atoms to the atoms in the nanocrystals σ<sub>s</sub>(<em>D</em>)(Che and Bennett, n.d.<sup>2)</sup>/σ<sub>v</sub>(<em>D</em>)(Che and Bennett, n.d.<sup>2)</sup>, and the smaller the size, the greater the correlation. For nanocrystals of different dimensions, we find that the <em>E</em><sub>a</sub>(<em>D</em>)/<em>E</em><sub>a</sub> nanoparticles exhibit the strongest size dependence, followed by nanowires, and that of thin film is the weakest.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142033"},"PeriodicalIF":2.8,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682810","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}
H.M. Ragab , N.S. Diab , Ghadah Mohammad Aleid , Rosilah Ab Aziz , M.O. Farea , N. Yusof , Maamon A. Farea
{"title":"Enhanced detection of ammonia (NH3) using a TiO2/PANI/GO composite for real-time environmental monitoring","authors":"H.M. Ragab , N.S. Diab , Ghadah Mohammad Aleid , Rosilah Ab Aziz , M.O. Farea , N. Yusof , Maamon A. Farea","doi":"10.1016/j.cplett.2025.142044","DOIUrl":"10.1016/j.cplett.2025.142044","url":null,"abstract":"<div><div>Developing robust, effective, and sensitive gas sensors is essential for industrial and environmental monitoring. In this study, we report a nanocomposite-based gas sensor comprising TiO<sub>2</sub>, polyaniline (PANI), and graphene oxide (GO), which exhibits exceptional NH<sub>3</sub> sensing performance. Incorporating TiO<sub>2</sub> and GO into the PANI matrix greatly improved the sensor's sensitivity, response/recovery times, and selectivity at room temperature. Morphological and structural analyses using FESEM, XRD, Raman, and FTIR confirmed the successful integration of these materials, highlighting their synergistic effects. The TiO<sub>2</sub>/PANI/GO composite achieved a remarkable sensitivity of 96 % at 100 ppm NH<sub>3</sub> with response and recovery times of 124 s and 102 s, respectively, outperforming previously reported NH<sub>3₃</sub> sensors. Moreover, the composite demonstrated excellent stability over 50 days and high selectivity toward NH<sub>3</sub> against interfering gases, including NO<sub>2</sub>, SO<sub>2</sub>, H<sub>2</sub>S, and CO. These results underscore the potential of TiO<sub>2</sub>/PANI/GO as a robust candidate for real-time gas sensing applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142044"},"PeriodicalIF":2.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642166","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":"First-principles machine-learning study of infrared spectra of methane under extreme pressure and temperature conditions","authors":"Gengxin Liu , Jiajia Huang , Rui Hou , Ding Pan","doi":"10.1016/j.cplett.2025.142036","DOIUrl":"10.1016/j.cplett.2025.142036","url":null,"abstract":"<div><div>Methane’s role in the Earth’s mantle environment highlights the need for studies under extreme conditions. Traditional methods like ab initio molecular dynamics (AIMD) are limited by time and system size, but machine learning offers a new approach. This study uses machine learning to create a force field for bulk methane, simulating conditions from 1445 K to 2000 K and pressures from 14.4 to 48 GPa. We generate molecular dynamics trajectories, compare them with AIMD, and develop a neural network model to predict dipoles for infrared (IR) spectra calculation. Our methodology advances efficient exploration of hydrocarbons under extreme conditions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142036"},"PeriodicalIF":2.8,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682297","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}
Yinhua Ma , Zhiyang Chen , Nan Wang , Fangjian Shang , Meiheng Lv , Huaxin Liu , Runze Liu , Jianyong Liu
{"title":"A theoretical insight on the exergonic mechanism for Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)","authors":"Yinhua Ma , Zhiyang Chen , Nan Wang , Fangjian Shang , Meiheng Lv , Huaxin Liu , Runze Liu , Jianyong Liu","doi":"10.1016/j.cplett.2025.142041","DOIUrl":"10.1016/j.cplett.2025.142041","url":null,"abstract":"<div><div>Cyclic nitramine hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a crucial energetic compound widely used in military applications. The thermal decomposition mechanism has attracted considerable interest because of its significance in understanding the sensitivity mechanism of cyclic nitramine materials. While numerous studies of RDX decomposition have focused on the initial unimolecular decomposition and the final products, the exergonic behaviors that could cause reaction growth have garnered limited attention. To gain a clear understanding of the exergonic mechanism during the decomposition of RDX, we performed a theoretical investigation of both unimolecular and bimolecular reactions using density functional theory (DFT). The results indicate that bimolecular reactions play an important role for RDX decomposition. The initial primary small molecule NO<sub>2</sub>, acts as a reactive catalyst that triggers the autocatalysis process, facilitating the decomposition of RDX. The main exothermic reactions are the NO<sub>2</sub>-autocatalysis reaction and hydrogen abstraction reaction by hydroxyl radicals (OH•). A “reaction loop” is identified that features favorable, exothermic interactions between RDX and the initial reactive species NO<sub>2</sub>, HONO, OH•, and NO. This loop accumulates energy and results in the formation of final products such as <em>s</em>-triazine (TAZ) and H<sub>2</sub>O.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142041"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628734","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}
S. Savithri , P. Remya , S. Vanitharaj , S. Selvakumar , P. Krishnan , S. Sudharthini , V. Prasanna Venkatesh , R. Balaji , R. Nithya
{"title":"Hydrothermal synthesis of NiCo2O4 Nanorods: A promising electrode material for supercapacitors with enhanced capacitance and stability","authors":"S. Savithri , P. Remya , S. Vanitharaj , S. Selvakumar , P. Krishnan , S. Sudharthini , V. Prasanna Venkatesh , R. Balaji , R. Nithya","doi":"10.1016/j.cplett.2025.142028","DOIUrl":"10.1016/j.cplett.2025.142028","url":null,"abstract":"<div><div>NiCo₂O₄ nanorods were successfully synthesized via a cost-effective hydrothermal method and calcined at 400 °C for 3 h, exhibiting a highly crystalline structure with a 23 nm average crystallite size. FT-IR spectra confirmed Ni<img>O and Co<img>O bond coordination, while FE-SEM revealed an aggregated porous nanorod morphology. EDS analysis verified the presence of Ni, Co, and O elements. Electrochemical studies showed a high specific capacitance (Cs) of 475 F g<sup>−1</sup> at 10 mV s<sup>−1</sup> scan rate, with a Cs of 435 F g<sup>−1</sup> at 1 A g<sup>−1</sup>. Galvanostatic charge-discharge (GCD) analysis indicated a diffusion-controlled energy storage mechanism. Compared to MnCo₂O₄ nanocluster electrodes, NiCo₂O₄ nanorods exhibited superior electrochemical performance, with lower charge transfer resistance (Rct) as shown in Nyquist plots, attributed to their porous microstructure and large surface area. Additionally, the NiCo₂O₄ electrode demonstrated an 83.04 % capacitance retention after 5000 cycles, outperforming the 77.63 % retention of MnCo₂O₄ electrodes, confirming its potential as an efficient supercapacitor electrode.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142028"},"PeriodicalIF":2.8,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682299","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":"Automated machine learning guides discovery of ABO3-type oxides for effective water splitting photocatalysis","authors":"Ling Zhang, Guo-xiang Chen, Ze-lin Wang, Xiao-nan Liang, Qi Zhang, Shuai Liu","doi":"10.1016/j.cplett.2025.142034","DOIUrl":"10.1016/j.cplett.2025.142034","url":null,"abstract":"<div><div>The search for suitable perovskite oxides for water splitting is challenging due to their vast compositional space. This study employs the TPOT automated machine learning approach to predict the photocatalytic properties of 5329 ABO<sub>3</sub>-type perovskite oxides based on 14 features. The process streamlines the steps typically associated with conventional machine learning, reducing computational time by 90 % compared to DFT and narrowing the screening scope. Regression and classification models were developed to predict band edge positions and band gap types. Following TPOT optimization, the prediction error was reduced by 42.4 %. Finally, 57 candidate materials were identified, providing potential for experimental synthesis.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142034"},"PeriodicalIF":2.8,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143637118","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":"A bridge between silicon and gold structures. Resemblance between W@Si162+ and W@Au12 clusters","authors":"Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2025.142042","DOIUrl":"10.1016/j.cplett.2025.142042","url":null,"abstract":"<div><div>W@Au<sub>12</sub> is a prominent bare cluster featuring an icosahedral symmetry, with 18-cluster electrons (<em>ce</em>) in a 1S<sup>2</sup>1P<sup>6</sup>1D<sup>10</sup> filled electronic shell structure, providing useful guidelines for designing building blocks towards functional nanostructures. Here, we evaluate a related silicon-based cluster, W@Si<sub>16</sub><sup>2+,</sup> featuring two sets of superatomic shells in a 1S<sup>2</sup>1P<sup>6</sup>1D<sup>10</sup>1F<sup>14</sup><strong>2S</strong><strong><sup>2</sup></strong>1G<sup>18</sup><strong>2P</strong><strong><sup>6</sup></strong><strong>2D</strong><strong><sup>10</sup></strong> electronic structure in terms of endohedral bonding and magnetic behavior to reveal its aromatic behavior. Our results denote the formation of a long-range magnetic behavior, which is similarly found for both W@Au<sub>12</sub> and W@Si<sub>16</sub><sup>2+</sup> clusters, supporting their resemblance ascribed as spherical aromatic units, unraveling a bridge between silicon and gold-based clusters. These results encourage further evaluation of silicon relatives to gold clusters towards achieving stable silicon-based cluster building units.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142042"},"PeriodicalIF":2.8,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628733","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":"Unusual anti-stokes photoluminescence from a polymer film containing thermally activated delayed fluorescent molecules","authors":"Miwa Kaneko , Shintaro Kohata , Hajime Nakanotani , Chihaya Adachi","doi":"10.1016/j.cplett.2025.142017","DOIUrl":"10.1016/j.cplett.2025.142017","url":null,"abstract":"<div><div>Photon-upconversion (PUC) process based on hot-band absorption (HBA) mechanism is expected to be applied to future optical cooling because the thermal energy can be harvested as anti-Stokes photoluminescence (ASPL). Since the investigations regarding the HBA-ASPL in a solid state are limited, we focused on the ASPL properties in a polymethyl methacrylate-based film doped with a multi-resonance type thermally-activated delayed fluorescent emitter. The ASPL with a PL quantum yield of over 90 % was observed in the film. We found that the activation energy for the ASPL is almost three times higher than that for the HBA's absorbance in the solid state.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142017"},"PeriodicalIF":2.8,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620155","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}
Jin Furuta , Kaori Kobayashi , Fusakazu Matsushima , Yoshiki Moriwaki , Hiroyuki Ozeki , Stephen C. Ross
{"title":"Terahertz spectroscopy of CaH","authors":"Jin Furuta , Kaori Kobayashi , Fusakazu Matsushima , Yoshiki Moriwaki , Hiroyuki Ozeki , Stephen C. Ross","doi":"10.1016/j.cplett.2025.142019","DOIUrl":"10.1016/j.cplett.2025.142019","url":null,"abstract":"<div><div>Calcium monohydride, CaH, has been a molecule of astrophysical interest ever since its first identification in sunspots. For astrophysical use it is therefore important to provide rest frequencies in the terahertz range. We observed pure rotational transitions for the <em>υ</em> = 0, and <em>υ</em> = 1 levels. This is the first report of pure rotational spectra of the <em>υ</em> = 1 level. We also performed a global fitting of the effective molecular constants for the <em>υ</em> = 0 to <em>υ</em> = 4 levels of the electronic ground state along with infrared transitions from previous studies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"869 ","pages":"Article 142019"},"PeriodicalIF":2.8,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682296","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}