Next MaterialsPub Date : 2025-01-01DOI: 10.1016/j.nxmate.2025.100506
Minqiu Lan, Wenhao Ren
{"title":"Electrolytic CO2 reduction in membrane electrode assembly: Challenges in (Bi)carbonate, crossover, and stability","authors":"Minqiu Lan, Wenhao Ren","doi":"10.1016/j.nxmate.2025.100506","DOIUrl":"10.1016/j.nxmate.2025.100506","url":null,"abstract":"<div><div>Membrane electrode assembly (MEA) electrolyzers for carbon dioxide reduction reaction (CO<sub>2</sub>RR) present a transformative approach for reducing CO<sub>2</sub> emissions while producing valuable chemicals. However, their commercialization is still hindered by several inherent challenges. This review outlines these critical bottlenecks and highlights recent advances aimed at enhancing the performance of CO<sub>2</sub>R MEA electrolyzers. First, the in-situ generated carbonate and bicarbonate species at the cathode can migrate to the anode or form salt precipitates, which reduces carbon efficiency (CO<sub>2</sub>-to-products) and obstructs gas diffusion channels. Second, product crossover can be diluted or even re-oxidized at the anode, resulting in increased energy consumption for product separation and electrolyte regeneration. Finally, the stability of CO<sub>2</sub>R MEA electrolyzers, particularly when producing multi-carbon (C<sub>2+</sub>) products, remains far insufficient for commercial viability, as degradation of the catalyst layer, gas diffusion electrode, and anolyte significantly impacts performance. To address these challenges, this review identifies potential solutions and future directions, including pure-water-fed strategy, hydrophobic catalyst layer designs, and membrane customization.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100506"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-01-01DOI: 10.1016/j.nxmate.2024.100442
Min Ma , Lili Luo , Yuxuan Ding , Jiayi Zuo , Xiaofen Chai , Libing Liu
{"title":"Composite materials for multimodal sonodynamic therapy in biomedical applications","authors":"Min Ma , Lili Luo , Yuxuan Ding , Jiayi Zuo , Xiaofen Chai , Libing Liu","doi":"10.1016/j.nxmate.2024.100442","DOIUrl":"10.1016/j.nxmate.2024.100442","url":null,"abstract":"<div><div>Sonodynamic therapy (SDT) presents significant advantages, such as improved tissue penetration, non-invasiveness, and reduced susceptibility to drug resistance, positioning it as a promising modality in the biomedical domain. Recent advancements in the structural modification and component optimization of sonosensitizers have markedly enhanced the efficacy of SDT, especially in the production of reactive oxygen species (ROS). Additionally, sonosensitizers can be engineered into functional particles through various methodologies, thereby achieving enhanced biocompatibility and catalytic efficiency. This review concentrates on recent advancements in sonosensitizers, with a particular emphasis on piezoelectric materials and conjugated polymers (CPs). These innovations have shown promise in the treatment of pathogenic microbial infections, the targeting of cancer cells, and the enhancement of 3D bioprinting techniques for wound repair. Furthermore, the review discusses the primary challenges and prospective future directions for the biomedical applications of these materials.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100442"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143132501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-01-01DOI: 10.1016/j.nxmate.2024.100464
Canhui Zhang , Xu Liu , Hanxu Yao , Xingkun Wang , Minghua Huang , Heqing Jiang
{"title":"Single-atom catalysis for oxygen reduction, what's next?","authors":"Canhui Zhang , Xu Liu , Hanxu Yao , Xingkun Wang , Minghua Huang , Heqing Jiang","doi":"10.1016/j.nxmate.2024.100464","DOIUrl":"10.1016/j.nxmate.2024.100464","url":null,"abstract":"<div><div>In recent years, with the rapid development of single-atom catalysts (SACs) in the field of oxygen reduction reactions (ORR), a large number of design and improvement strategies have emerged, but a comprehensive review of the components in M-N-C compiled from a unified perspective is clearly lacking. This review mainly focuses on the structural flexibility caused by the arrangement and combination of metal atoms and heteroatoms in SACs, from the perspective of increasing the number of metal atoms and modulating the coordinated microenvironment. As the number of atoms increases, so does the availability of modifiable sites for metal atoms. In a broad sense, as the number of metal atoms increases and coordinated atoms become more abundant, the \"tangram\" effect can be used to arrange and combine single-atom coordinated structures, allowing for the arbitrary construction of desired atomic structures based on reaction characteristics. This can maximize the utility of metal atoms and coordinated atoms while optimizing the adsorption characteristics of reaction species and the binding free energy of each reaction step. In terms of the number of metal atoms, there are fixed differences in the adsorption strength of oxygen molecules due to the inherent atomic and electronic structure of different metal atoms. Flexibly embedding coordinated atoms enables tailored optimization of the electronic structure of metal atoms, which in turn adjusts their adsorption and desorption behavior toward reaction intermediates with metal atoms, breaking the Sabatier principle to improve ORR activity. This review comprehensively examines recent progress in the atomic configuration of SACs, outlines future avenues for their atomic design, acknowledges development bottlenecks, and highlights the bright prospects for the future.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100464"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-01-01DOI: 10.1016/j.nxmate.2025.100509
Abdul Subhan , Abdel-Hamid. I. Mourad
{"title":"Plasmonic metal nanostructures as performance enhancers in emerging solar cells: A review","authors":"Abdul Subhan , Abdel-Hamid. I. Mourad","doi":"10.1016/j.nxmate.2025.100509","DOIUrl":"10.1016/j.nxmate.2025.100509","url":null,"abstract":"<div><div>Improvements in solar cell technology are crucial for effectively harnessing solar energy for a sustainable future. In the quest for developing cost-efficient and high-performance solar cells, various research groups have made strenuous efforts by employing novel techniques and absorber materials. Owing to their excellent optical and electronic properties, plasmonic metal nanostructures are highly sought-after materials in the scientific community among the various nanomaterials utilized for energy conversion applications, especially for solar cells. This review compares the current trends in implanting these stable metallic nanostructures within the solar cell architecture to improve the photon harvesting capability. The categories of emerging solar cells focused herein include perovskite, dye-sensitized, and quantum dots, investigating the role of size and morphology of metal nanoparticles in boosting power conversion efficiency. A special focus is given on the physics behind the light entrapment due to the localized surface plasmon resonance effect observed noble metal nanostructures resulting in hot electron generation and injection to boost the electrical performance in these emerging solar cells. This review also provides a comparative analysis of plasmonic approaches against other alternatives to enhance photocurrent in solar cells. Finally, discussion on the prospects of plasmonic nanomaterials for solar cell development alongside the challenges associated with achieving efficient solar cell fabrication are presented with a perspective.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100509"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2025-01-01DOI: 10.1016/j.nxmate.2025.100491
Yanda Zhu , Jiaqi Su , Jiwen Liao , Hao Peng , Ziyi Wang , Yutong Wang , Wenyu Wang , Ming Luo , Sean Li , Wenxian Li
{"title":"Transition metal single-atom catalysts for water splitting: Unravelling coordination strategies and catalytic mechanisms for sustainable hydrogen generation","authors":"Yanda Zhu , Jiaqi Su , Jiwen Liao , Hao Peng , Ziyi Wang , Yutong Wang , Wenyu Wang , Ming Luo , Sean Li , Wenxian Li","doi":"10.1016/j.nxmate.2025.100491","DOIUrl":"10.1016/j.nxmate.2025.100491","url":null,"abstract":"<div><div>Single-atom catalysts (SACs) lead the field of electrocatalysis water splitting, providing critical benefits like high atomic efficiency, adjustable electronic properties, and metal-support solid binding. These characteristics collectively enhance catalytic performance and minimise metal consumption. Earth-abundant transition metals like iron (Fe), cobalt (Co), and nickel (Ni) have emerged as cost-effective, yet promising alternatives to precious metals, demonstrating comparable activity attributed to their substantially optimised coordination environments and electronic structures. A comprehensive review of advancements in transition metal single-atom catalysis (TMSACs) is indispensable in summarising mechanisms and strategies targeting performance enhancements, therefore guiding rational future design and facilitating industrial-scale water-splitting applications. This review showcases an in-depth analysis of significant synthesis methodology, structure-activity relationships, and the impact of metal coordination interactions on the reaction efficiency and structural integrity of single-atom catalysts (SACs). Here, it aims to guide future TMSAC research by highlighting opportunities to enhance electrocatalytic performance through coordination energy. A detailed analysis of surface coordination, covering coordination sites, atom types, coordination numbers, and structural configurations—We offer insights into their influence on the electrochemical properties and inherent catalytic of SACs. Furthermore, the review explores future directions for improving SAC performance through defect engineering, heteroatom doping, and bimetallic site formation, focusing on scaling up hydrogen production and advancing sustainable energy technologies.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"6 ","pages":"Article 100491"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143131795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2024-12-19DOI: 10.1016/j.nxmate.2024.100459
Roopasri Rajamany, Sivakrishna Prakash, Yahya A. Ismail
{"title":"Polyvinylpyrrolidone (PVP) assisted synthesis of Ni MOF: Enhanced supercapacitive performance through morphology control","authors":"Roopasri Rajamany, Sivakrishna Prakash, Yahya A. Ismail","doi":"10.1016/j.nxmate.2024.100459","DOIUrl":"10.1016/j.nxmate.2024.100459","url":null,"abstract":"<div><div>Metal-organic frameworks (MOFs) are highly coveted for supercapacitors owing to their extensive surface area and customizable pore structures. Nickel MOF (Ni MOF) has shown superior capacitance among MOFs but faces limitations such as poor conductivity and cyclic stability. This study presents a nitrogen-enriched Nickel MOF (N-Ni MOF) synthesized via a simple solvothermal method, with polyvinylpyrrolidone (PVP) acting as a nitrogen source and structure-directing agent. For the first time, the influence of PVP on the structure and supercapacitive performance of Ni MOF electrodes was systematically evaluated. Comprehensive characterization was performed using X-ray diffraction, Fourier transform infrared spectroscopy, scanning and transmission electron microscopy, Brunauer-Emmett-Teller analysis and X-ray photoelectron spectroscopy. Cyclic voltammetry and galvanostatic charge-discharge tests were employed to evaluate the supercapacitive characteristics. The introduction of PVP altered the flower-like structure of Ni MOF into hierarchical microspheres, resulting in an expanded surface area. The N-Ni MOF reached a notable specific capacitance of 1519 Fg<sup>−1</sup> at 1 Ag<sup>−1</sup>. A symmetric supercapacitor utilizing N-Ni MOF electrodes demonstrated a specific capacitance of 529 Fg<sup>−1</sup>, an energy density of 66.12 Whkg<sup>−1</sup>, and a power density of 900.3 Wkg<sup>−1</sup>, maintaining 89 % stability after 2000 cycles at 1Ag<sup>−1</sup>.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100459"},"PeriodicalIF":0.0,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160071","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2024-12-18DOI: 10.1016/j.nxmate.2024.100461
M. Moreira , T. Silva , J. Dias-de-Oliveira , C. Amaral , F. Neto
{"title":"Material extrusion 3D printing of leakproof capsules: Experimental study on phase change material macroencapsulation","authors":"M. Moreira , T. Silva , J. Dias-de-Oliveira , C. Amaral , F. Neto","doi":"10.1016/j.nxmate.2024.100461","DOIUrl":"10.1016/j.nxmate.2024.100461","url":null,"abstract":"<div><div>This article provides insight into an extensive experimental study on applying a material extrusion 3D printing process, commonly referred to as fused deposition modelling (FDM), to the manufacturing of leakproof capsules for macroencapsulating phase change materials (PCM). It aims at providing a solution to the lack of systematic and reliable production of custom PCM macrocapsules. This study presents an experimental research which tested and compared the impact of multiple 3D printing parameters, geometries and materials in the leakproofness of the capsules when submitted to multiple thermal cycles in a climatic chamber. The challenge of encapsulating materials that cycle between liquid and solid state with varying densities and thus cyclical inner pressure oscillations and mechanical fatigue is overcome. Promising results are shown regarding the encapsulation of organic and inorganic PCMs with both PETG (polyethylene terephthalate glycol) and TPU (thermoplastic polyurethane) polymers, whose capsules withstood 35 melting and freezing cycles. Initial PETG capsules lost close to 50 % of their inner PCM content. With the successive improvements made in each iteration, concerning parameter adjustment, the final cylindrical PETG capsules achieved 0 % PCM mass losses. TPU cylindrical capsules surpassed expectations, achieving 100 % retained PCM at first try, proving that the principles behind the leakproofness of the capsules are transversal across polymers. Layer height, extrusion factor and multiplier, cooling intensity, capsule geometry and polymer material have shown to be the most impactful parameters in the leakproofness of the macrocapsules. Parameters such as the PCM infill percentage managed to reduce leakage up to 94 %, and changes in design (rectangular vs cylindrical capsules) had a reduction in leakage of 44 %.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100461"},"PeriodicalIF":0.0,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Chitosan based core–shell microgel support for urease: Step up of enzyme activity, stability and storage","authors":"Aradhana Chaudhary , P.P. Pande , Krishna Kumar , Tarkeshwar Prasad , Shailja Rai , Vinai K. Singh , Kranthikumar Tungala , Dhananjay Kumar , Arunava Dutta","doi":"10.1016/j.nxmate.2024.100455","DOIUrl":"10.1016/j.nxmate.2024.100455","url":null,"abstract":"<div><div>Fresh approach of urease encapsulation in a core shell type microgel platform has been extensively utilized to increase the stability and recyclability of enzymes for industrial procedures or applications. This study has explored a selective covalent immobilization method for enzymes on microgels, employing sortase-mediated techniques referred to as sortagging. Microgel enzyme bioconjugates (MEBCs) have been prepared via free radical solution emulsion polymerization method. Urease has maintained its activity inside the microgel shell at different conditions such as various pH and temperatures. The MEBCs have been formulated by combination of a specialized monomer as well as crosslinker i.e., N-Hydroxy Methyl Acrylamide (NHMA), naturally occurring & non-toxic chitosan, hydrophobic styrene, and urease, incorporated into the microgel with the aid of hydrophilic Di-Methyl Acrylamide (DMA) and room temperature (25 °C) initiator VA-044. Three grades of MEBCs have been fabricated by altering the amount of urease enzyme and keeping the remaining reaction feeds same. The synthesized MEBCs grades have demonstrated a swelling capacity up to 1388 %. Stability of MEBCs has been checked for 30 days in working medium and observed excellent enzyme activity, without altering their performance, at three different pH. MEBCs have been characterized by TGA, Power XRD, EDX, DLS, SEM, TEM, FTIR and UV-Vis. Spectroscopy analysis. Further, MEBCs have been well designed to provide thermal, pH and longer storage time stability. The performance of urease has been analysed over a period of 30 days at various temperatures and pH levels by observing the Km values.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100455"},"PeriodicalIF":0.0,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2024-12-18DOI: 10.1016/j.nxmate.2024.100456
Farzaneh Rahimi-Tabar, Hassan Hosseini-Monfared
{"title":"Low temperature synthesis of nanosized boehmite powder from sodium aluminate by template-free hydrothermal method","authors":"Farzaneh Rahimi-Tabar, Hassan Hosseini-Monfared","doi":"10.1016/j.nxmate.2024.100456","DOIUrl":"10.1016/j.nxmate.2024.100456","url":null,"abstract":"<div><div>This study introduces a novel procedure for efficiently precipitating crystalline nanosized boehmite (γ-AlO(OH)) through the reaction of sodium aluminate (NaAlO₂) solutions, derived from aluminum foil, with nitric acid. The effects of reaction pH, temperature, and aging time on the morphology of the synthesized γ-AlO(OH) were thoroughly investigated. Samples were synthesized under varying conditions, including aging ranging from 4 to 24 h, temperatures between 70 and 110 °C, and pH levels from 7.5 to 11. Characterization techniques such as X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), Fourier transform infrared spectroscopy (FTIR), and BET surface area and pore volume analysis were employed. The XRD results confirmed that most of the samples were predominantly single-phase γ-AlO(OH). The research emphasized that variations in synthesis parameters had a substantial impact on the crystallite size, surface area, and pore volume of γ-AlO(OH). Specifically, higher pH levels, elevated temperatures, and extended aging times resulted in larger crystallite sizes, which consequently decreased both the surface area and pore volume. At 90°C and a 12-hour aging time, the sample prepared at pH 7.5 exhibited the highest pore volume (0.56 cm³/g) with a surface area of 208.2 m²/g, while the sample at pH 11 had the largest surface area 272.2 m²/g (pore volume 0.45 cm<sup>3</sup> g<sup>−1</sup>) and high purity. Pure boehmite was consistently produced within the pH range of 7.5–11, although bayerite impurities were observed at pH 9.5 when the reaction temperature was between 85 and 90°C.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100456"},"PeriodicalIF":0.0,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143159994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Next MaterialsPub Date : 2024-12-17DOI: 10.1016/j.nxmate.2024.100460
John A. Agwupuye , Ekere Nwachukwu Romanus , Janefrances Ngozi Ihedioha , Ismail O. Amodu , Bassey O. Ekpong , Destiny E. Charlie , Fehintola E. Umo , Modestar Chinecherem Agwupuye , Muhammad Zeeshan
{"title":"Engineering of covalent organic framework (COF) via mono-doping and co-doping for the detection of CO2 gas pollutant","authors":"John A. Agwupuye , Ekere Nwachukwu Romanus , Janefrances Ngozi Ihedioha , Ismail O. Amodu , Bassey O. Ekpong , Destiny E. Charlie , Fehintola E. Umo , Modestar Chinecherem Agwupuye , Muhammad Zeeshan","doi":"10.1016/j.nxmate.2024.100460","DOIUrl":"10.1016/j.nxmate.2024.100460","url":null,"abstract":"<div><div>The increasing accumulation of carbon dioxide (CO<sub>2</sub>) in the atmosphere as a result of human activities such as burning of fossil fuel and deforestation, pose a significant threat to human well-being, biodiversity, and ecosystems. As a potential greenhouse gas, contributing to global warming and climate change, the need for its environmental remediation via capturing through COF-based materials arose herein. In this work, the detection of CO<sub>2</sub> gas on newly modified covalent organic framework (COF) surface was investigated using density functional theory (DFT). All computational calculations were performed using the DFT/ωB97XD/6–311 + +g(d,p)/def2svp/LANL2DZ computational method. Various analyses were conducted to inquire into the electronic properties, nature of inter- and intra-molecular interactions, adsorption phenomena, and sensor properties. Upon adsorption, the studied systems showcased a non-covalent form of interaction in most cases as observed in AIM analysis. Red colors observed at the center of all the B<sub>3</sub>O<sub>3</sub> and benzene rings of the COF surface encompassing the doped metal and heteroatoms, identified steric repulsive forces, suggesting spatial constraints and repulsion among neighboring atoms. The green colors observed over the CO<sub>2</sub> gas molecule and the benzene ring with the doped atoms identified the presence of van der Waals force of attraction. Additionally, the doping and co-doping effects of the COF surface significantly dropped the energy gap for all the newly modelled surfaces, thereby increasing reactivity of the modified surfaces. The present of dopant atoms significantly increased the dipole moment, which is as a result of enhanced charge separation in the doped atoms, resulting in higher intensity of charge separation. The adsorption phenomenal is best describe as physisorption, owing to the positive adsorption energies obtained for all systems. Least adsorption energy of 0.327, 0.490, and 0.327 eV are in CO<sub>2</sub>@S-Ni-COF, CO<sub>2</sub>-COF, and CO<sub>2</sub>@Ni-COF systems, implying that the CO<sub>2</sub> gas pollutants would be strongly sensed on S-Ni-COF, COF, and Ni-COF adsorbents. Hence, the S-Ni-COF and Ni-COF adsorbent materials has potential use in the development of efficient CO<sub>2</sub> gas sensors and capture materials, promoting environmental remediation and the mitigation of climate change.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"7 ","pages":"Article 100460"},"PeriodicalIF":0.0,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143160068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}