Materials Chemistry and Physics最新文献

{"title":"Comparative analysis of anti-soiling coatings for PV modules in a tropical climate","authors":"Nattakarn Sakarapunthip ,&nbsp;Meethawee Nukunudompanich ,&nbsp;Oranoot Sittipunsakda ,&nbsp;Yaowanee Sangpongsanont ,&nbsp;Surawut Chuangchote ,&nbsp;Tanokkorn Chenvidhya ,&nbsp;Dhirayut Chenvidhya","doi":"10.1016/j.matchemphys.2025.131284","DOIUrl":"10.1016/j.matchemphys.2025.131284","url":null,"abstract":"<div><div>The accumulation of dust on photovoltaic (PV) modules significantly reduces their efficiency, making anti-soiling coatings (ASCs) an essential solution. However, comprehensive comparisons of different ASC technologies under real-world conditions remain limited. This study systematically evaluates four ASC types (surfactant, hydrophilic-photocatalyst, hydrophilic-antistatic, and hydrophobic coatings) to assess their adhesion strength, durability, anti-soiling performance, and impact on PV energy output in a tropical environment. Surface morphologies and elemental compositions of ASCs were analyzed using scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS), while adhesion performance was examined through tape tests and contact angle measurements. The coatings were field-tested on PV modules in two distinct environments: a rooftop PV system near a mangrove area and a PV power plant near an agricultural zone, with data collected over both dry and rainy seasons. Results indicate that hydrophobic coatings exhibited the highest durability and anti-soiling efficiency, followed by hydrophilic-antistatic, hydrophilic-photocatalyst, and surfactant coatings. The hydrophobic coating also demonstrated the most significant improvement in PV energy output, making it the most effective long-term solution. Additionally, this study evaluates the environmental and economic feasibility of ASC application, highlighting the trade-offs between coating effectiveness and maintenance costs. These findings provide critical insights into selecting optimal ASC technologies for PV systems in high-soiling regions, bridging the gap between laboratory research and real-world performance.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131284"},"PeriodicalIF":4.3,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144656324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of ion differences of Bi3+ and Bi5+ on NaTaO3 by density functional theory","authors":"İsmail Yücel","doi":"10.1016/j.matchemphys.2025.131283","DOIUrl":"10.1016/j.matchemphys.2025.131283","url":null,"abstract":"<div><div>This study investigates the structural, electronic, optic and thermoelectric properties of Bi-doped NaTaO₃ compounds using first-principles calculations with the WIEN2k program. Thermoelectric characteristics have been examined with the BoltzTraP code. The introduction of Bi doping resulted in an expansion of the lattice parameters, likely due to the larger atomic radius of Bi compared to Ta. The calculated lattice parameter of NaTaO₃ has found to be consistent with experimental data. Additionally, the bulk modulus and its pressure derivatives are lower for the doped compound compared to the undoped counterpart. Band gap calculations using the TB-mBJ method yielded results that aligned with experimental findings. For the Bi³⁺-doped and oxygen vacancy-containing NaTaO₃, the band gap energy shifted to the infrared region, a change attributed to oxygen vacancies. The absorption coefficient and optical conductivity exhibited a specific absorption threshold, which corresponds to the near-infrared region in the oxygen vacancy-containing structure. These properties indicate potential applications in detector technologies. Thermoelectric measurements revealed that NaTaO₃ exhibits n-type semiconductor behaviour below 450 K, transitioning to p-type behaviour above this temperature, in agreement with the literature. Among all the studied compounds, NaTaO₃ displayed the highest power factor. This study provides significant insights for future material development and serves as a valuable resource for both theoretical and experimental research.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131283"},"PeriodicalIF":4.3,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144631116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microstructural evolutions and diffusion phenomena during the elaboration of new duplex composite stainless steels by hot isostatic pressing","authors":"R. Mvodo Eba ,&nbsp;M.R. Ardigo-Besnard ,&nbsp;J.-P. Chateau-Cornu ,&nbsp;F. Herbst ,&nbsp;N. Geoffroy ,&nbsp;S. Cazottes ,&nbsp;P. Steyer","doi":"10.1016/j.matchemphys.2025.131276","DOIUrl":"10.1016/j.matchemphys.2025.131276","url":null,"abstract":"<div><div>In the present study, hot isostatic pressing (HIP) was used to elaborate a duplex stainless steel (DSS) from a blend of an austenitic 316L and a ferritic 410L powder with equal mass fractions. This blend was selected as it showed the best compromise between ductility and mechanical strength. Microstructural and diffusion phenomena were investigated by interrupted HIP tests performed at temperatures ranging from 800 to 1200 °C. In addition, the influence of the sintering time was studied through a comparison with the same DSS obtained by spark plasma sintering (SPS). The results showed that the HIPed sample microstructure consists of equiaxed grains of austenite and ferrite. Martensite formed inside the ferritic matrix and at the austenite/ferrite interfaces. A prolonged sintering time at high temperature during HIP (4 h compared to 15 min during SPS) led to grain growth and a broadening of the austenite destabilization region on the Schaeffler diagram, from 2.7 ± 0.3 μm after SPS to 12 ± 0.4 μm after HIP. The width of the martensitic region and the martensite fraction increased by approximately 96 % and 80 %, respectively, after HIP compared to SPS, due to enhanced diffusion phenomena. The coarsening of metastable austenite grains in the HIPed sample lowered the barrier energy required to initiate the austenite-to-martensite transformation and promoted the formation of numerous martensite nucleation sites. Accordingly, despite grain growth, the hardness of the HIPed blend improved by about 17 % compared to the SPS sample. Elemental diffusion between 316L and 410L particles did not occur at 800 and 900 °C. Martensite formation started at 900 °C. At 900 and 1000 °C, σ-phase precipitation occurred in the austenite and dissolved from 1100 °C upwards. Despite the extended diffusion time and distance, the initial powder particles remain observable in the microstructure of the HIPed blend, reinforcing the composite nature of this type of DSS, as previously observed after SPS.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131276"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144656321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient preparation and modification of NaFe0.33Ni0.38Mn0.38O2 as advanced cathode materials for sodium-ion battery via ultrasound-microwave assisted hydrothermal method","authors":"Chunyang Duan,&nbsp;Liuyang He,&nbsp;Xin Yang,&nbsp;Yanying Lin,&nbsp;Jianhua Qian,&nbsp;Zenghua Zhao","doi":"10.1016/j.matchemphys.2025.131278","DOIUrl":"10.1016/j.matchemphys.2025.131278","url":null,"abstract":"<div><div>The development of high-performance cathode materials for sodium-ion batteries (SIBs) is pivotal for advancing their deployment in large-scale energy storage systems. In this study, we present a novel and efficient one-step ultrasound-microwave-assisted hydrothermal method for synthesizing O3-type layered ternary sodium-ion battery cathode materials. This method leverages the rapid heating and uniform mixing capabilities of ultrasound and microwave radiation, resulting in well-crystallized cathode materials with enhanced electrochemical properties. The synthesized NaFe_0.33Ni_0.38Mn_0.38O₂ material exhibits enlarged interlayer spacing and excellent conductivity, contributing to superior rate capability. Furthermore, carbon nanotubes (CNTs) were incorporated as conductive additives into the NaFe_0.33Ni_0.38Mn_0.38O₂ material via a ball-milling process to ensure uniform dispersion. This strategy introduced a micro-nano composite structure, improved structural stability, and facilitated faster Na⁺ diffusion rates by shortening ion/electron transport pathways. Consequently, the NaFe_0.33Ni_0.38Mn_0.38O₂@0.7 %CNT material demonstrates outstanding performance, including a high reversible capacity of 140.41 mAh g⁻¹ at a current density of 15 mA g⁻¹ within a voltage range of 2–4 V, and remarkable capacity retention of 94.87 % after 100 cycles. This study offers a new perspective for designing and fabricating high-capacity cathode materials with high rate capability and cycling stability through an innovative preparation and compositing strategy.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131278"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144613839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The luminescence characteristic of ZnO nanopillar clusters revealed by spatially resolved cathodoluminescence","authors":"Linhua Xu ,&nbsp;Fenglin Xian ,&nbsp;Bin Liu ,&nbsp;Jing Su","doi":"10.1016/j.matchemphys.2025.131265","DOIUrl":"10.1016/j.matchemphys.2025.131265","url":null,"abstract":"<div><div>ZnO is considered a promising material for preparing light-emitting devices with a short-wavelength. Therefore, it is very vital to explore the preparation and optical properties of ZnO nanomaterials in depth. In this investigation, ZnO thin films with nanopillar arrays on the surface were obtained by doping aluminum chloride and post annealing treatment. The effect of annealing time on the topography and luminescence behavior of the films was studied. With the extension of annealing time, the nanopillars on the surface of ZnO thin films gradually aggregated and were merged, and then some nanopillar clusters were formed. The photoluminescence spectra showed that Al–Cl co-doped samples with nanopillar arrays on the surface exhibited much higher ultraviolet emission performance in comparison to pure ZnO thin films. When the annealing time increased to more than 2 h, the ultraviolet emission decreased while the green emission was enhanced. This is due to the aggregation of ZnO nanopillars on the film surface, which leads to the exposure of more surfaces of ZnO film at the bottom of nanopillars. The underlying ZnO film contains many point defects like zinc vacancies and oxygen vacancies. The spatially resolved cathodoluminescence (CL) spectra demonstrated that the nanopillars exhibited a high UV emission performance and no visible light emission, while the ZnO thin film at the nanopillars bottom displayed relatively strong green and violet emissions, as well as a weak ultraviolet emission. The CL spectra revealed that the underlying ZnO film underwent a blue-shift in ultraviolet emission wavelength probably due to the quantum confinement effect. These novel luminescent behaviors and morphology evolution of the nanopillars have not been reported yet.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131265"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144613837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimized formulation of Ag/Au-anchored borophene nanosheets utilizing Nyctanthes arbor-tristis flower extract for targeted suppression of MDA-MB-231 breast cancer cells","authors":"Krithikapriya Chinniah ,&nbsp;Dhilip kumar Chinnalagu ,&nbsp;Balaji Murugesan ,&nbsp;Mayakrishnan Arumugam ,&nbsp;Sundrarajan Mahalingam","doi":"10.1016/j.matchemphys.2025.131273","DOIUrl":"10.1016/j.matchemphys.2025.131273","url":null,"abstract":"<div><div>Borophene nanosheets (Bp NSs), a novel two-dimensional (2D) material, have garnered increasing attention as a functional platform for the development of advanced hybrid nanocomposites (NCs) due to their exceptional electronic and physicochemical properties. In this study, a suitable and green synthesis strategy for designing multifunctional NCs by integrating biogenically synthesized silver and gold bimetallic nanoparticles (Ag/AuNPs) with Bp NSs. The NPs were synthesized using <em>Nyctanthes arbor-tristis (N. arbortristis)</em> flower extract, which acts as a natural reducing and stabilizing agent, thereby avoiding the use of toxic chemicals and enhancing the material's biocompatibility. Bp NSs were prepared via an ultrasonication-assisted liquid-phase exfoliation method, enabling efficient delamination of bulk boron into layered Bp NSs. Simultaneously, an in situ anchoring process was employed to directly fabricate and deposit Ag/AuNPs onto the surface of the Bp NSs during synthesis. This approach promotes strong interfacial bonding, uniform NPs dispersion, and enhanced functional integration. Structural characterization by XRD indicated a crystalline size of 26 nm, while FE-SEM and HR-TEM confirmed the even distribution of spherical Ag/AuNPs (∼10.13 nm) on the Bp surface. Elemental mapping and SAED validated the crystalline and homogeneous dispersion of NPs. FTIR confirmed phytochemical compounds that acted as both reducing and capping agents for Ag/AuNPs and Bp NSs. Functionally, the Ag/AuNPs-Bp NC exhibited superior antibacterial activity against <em>Staphylococcus aureus</em> and <em>Escherichia coli</em>, as well as significant cytotoxicity toward MDA-MB-231 (triple-negative breast cancer cells), achieving an IC₅₀ value of 38 μg/mL. This is the first report of utilizing <em>N. arbortristis</em> mediated in situ synthesized Ag/Au bimetallic NPs on Bp via liquid phase exfoliation for combined antibacterial and anticancer applications. The proposed method not only enhances therapeutic efficacy but also sets a new direction for eco-friendly fabrication of biofunctional 2D NCs.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131273"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144613840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrasonic extraction and oxidation of spontaneous combustion groups in coals of different metamorphic levels","authors":"Yaqing Li ,&nbsp;Jie Yang ,&nbsp;Jun Deng ,&nbsp;Bo Xiao ,&nbsp;Tongshuang Liu ,&nbsp;Jing Zhang ,&nbsp;Yuanbo Zhang ,&nbsp;Saeed Zeinali Heris","doi":"10.1016/j.matchemphys.2025.131281","DOIUrl":"10.1016/j.matchemphys.2025.131281","url":null,"abstract":"<div><div>Coal spontaneous combustion (CSC) poses substantial risks to the safety of coal mines. This study is focused on the behavior of active groups during coal oxidation considering their critical role in the CSC process. Three types of coal samples with varying metamorphic degrees were selected to explore the reactivity and mechanisms of these active groups. Ethylenediamine (EDA) and N-methyl-2-pyrrolidone (NMP) were used as extractants, and ultrasonic extraction was employed to isolate small molecular structures from macromolecules of the coal matrix. On this basis, the microstructure, free radical types, oxidation-induced weight loss, and temperature variations in both raw and residual coal samples were analyzed by means of Fourier transform infrared spectroscopy (FTIR), electron paramagnetic resonance (EPR), and thermogravimetric (TG) analysis. The following beneficial findings were yielded: EDA effectively extracts hydroxyl (–OH) groups from low-rank coal, while NMP is more efficient in high-rank coal. The variation in free radical concentration is primarily governed by –OH groups, among which intramolecularly associated –OH groups make a stronger contribution. In contrast, free –OH groups exert a stronger influence during moisture evaporation and gas desorption. An increase in free –OH groups leads to a reduction in the critical temperature (<em>T</em>₁) and a shortening of the moisture evaporation and desorption stage. A rise of intramolecularly associated –OH groups results in a drop of the drying temperature (<em>T</em>₂) and an acceleration of the oxygen absorption and weight gain stage. A growth of aliphatic hydrocarbons and oxygen-containing active groups works to prolong the oxygen absorption and weight gain stages. Additionally, higher levels of Ar–C–O–, –COO–, and –COOH groups in residual coal contribute to markedly extending the thermal decomposition and combustion stages, which thereby enhances combustion reactions. This study deepens the understanding of the roles of active groups in CSC and provides new insights for the development of monitoring and early-warning technologies.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131281"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144613838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Al content and quenching on the microstructure and mechanical properties of as-cast Cu–Al–Mn shape memory alloy","authors":"Shineng Sun ,&nbsp;Jie Yu ,&nbsp;Ying Chang ,&nbsp;Yiheng Zheng ,&nbsp;Chao Wang","doi":"10.1016/j.matchemphys.2025.131282","DOIUrl":"10.1016/j.matchemphys.2025.131282","url":null,"abstract":"<div><div>In this paper, the Al content ranges from 8.0 to 11.0 wt% of as-cast and as-quenched Cu–Al–Mn alloy was investigated. With the increase of Al content, the amount of the α phase was decreased and the amount of the β phase was increased. This can result in an upward trend of the phase transition temperature. The quenching treatment suppressed the eutectic reaction of the β phase, reduced the precipitation of the α phase, and the relatively high amount of Al in the β phase caused phase transformations of the as-quenched alloy. The quenching treatment resulted in an increase of dislocations in the alloy, making the phase transformation temperature of the as-quenched alloy much lower than that of the as-cast alloy. The increase in Al content led to an increase in the ordering of the alloy resulting in an increase in the phase transformation temperature and brittleness.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131282"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydroxyapatite-graphene oxide nanocomposites: in vitro toxicity in cancer models","authors":"D. Sánchez-Campos ,&nbsp;D. Salado-Leza ,&nbsp;L.E. Alcántara-Quintana ,&nbsp;M.P. Ramos-Godínez ,&nbsp;D. Mendoza-Anaya ,&nbsp;B. Acosta-Ruelas ,&nbsp;V. Rodríguez-Lugo ,&nbsp;E. Pérez","doi":"10.1016/j.matchemphys.2025.131271","DOIUrl":"10.1016/j.matchemphys.2025.131271","url":null,"abstract":"<div><div>This study explores the contribution of 2D and 3D cell cultures to the toxicological evaluation of hydroxyapatite (HAp) and graphene oxide (GO) based nanomaterials. While 2D models are widely used, 3D cultures provide complementary insights by incorporating structural features more representative of tissue architecture, without fully replicating <em>in vivo</em> complexity. This study compares the sensitivities of 2D and 3D models to nanomaterials, emphasizing the complementary insights provided by each model in assessing potential toxicological effects. In this study, HAp was synthesized using the microwave-assisted hydrothermal method, while graphene oxide was prepared through a modified Hummer's method. The cytotoxic activity was assessed using both 2D and 3D cultures in healthy (HPrEC) and cancerous (PC3) prostate epithelial cells. The interference generated between the material and the MTT colorimetric assay was determined and accounted in the final analysis. In 2D cultures, negligible toxicity was observed in normal cells, while moderate toxicity was noted in cancerous cells. In 3D cultures, at low concentrations, toxicity was promoted by hydroxyapatite, whereas at high concentrations it was stimulated by GO, indicating an inverse dose-dependency. Using 3D cell culture models significantly improves our understanding of nanomaterial cytotoxicity and safety, facilitating the development of safer and more effective biomedical applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131271"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144614483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An ab initio study of S-doped penta-graphene for oxygen-based toxic gas sensing application","authors":"Mahabub Hasan Rocky,&nbsp;Fatin Hasnat Shihab,&nbsp;Debashis Roy,&nbsp;Abdullah Al Roman,&nbsp;Mohammad Tanvir Ahmed","doi":"10.1016/j.matchemphys.2025.131277","DOIUrl":"10.1016/j.matchemphys.2025.131277","url":null,"abstract":"<div><div>In our modern age, toxic gases are becoming increasingly dangerous for the environment. Herein, by using density functional theory calculations, we explained the adsorption of COCl₂, O₃, and OF₂ gas molecules on the penta-graphene (PG) and S-doped PG substrates. The cohesive energy of penta-graphene is −4.22 eV/atom, and its band gap is 2.219 eV. The adsorption energy for the selected gases enhanced to −0.043, −0.329, and −0.068 eV, respectively, after S-doping on PG. Based on the adsorption strength, PG and S-doped PG are best suited for COCl₂ and O₃ adsorption, respectively. O₃ gas molecule displayed a high sensitivity for both pure PG and S-doped PG. The recovery time for both structures ranges from 0.123 ps to 33.6 ns, indicating a significant attractive energy for the selected gas molecules. According to Hirshfeld charge and electron localization function analysis, the gas molecules are physically adsorbed onto the adsorbents. Weak van der Waals interactions have been observed between both adsorbents that hold gas molecules respectively. Both geometries exhibited high absorption coefficient of 10³ orders, with blue shifting and a notable fluctuation in the strength of the absorption peak due to gas adsorption. This study revealed that both substrates can be used as toxic gas sensors.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"345 ","pages":"Article 131277"},"PeriodicalIF":4.3,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144631905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}