Journal of Materials Chemistry A最新文献

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Dual network structures of PDMS-based composite foam via anchoring liquid metal nanoparticles for improved thermal conductivity and electromagnetic interference shielding performances 通过锚定液态金属纳米颗粒实现 PDMS 基复合泡沫的双网络结构,从而提高导热性能和电磁干扰屏蔽性能
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04436c
Ying Zhang, Song Yang, Yilin Liu, Ting Gu, Fei Liu
{"title":"Dual network structures of PDMS-based composite foam via anchoring liquid metal nanoparticles for improved thermal conductivity and electromagnetic interference shielding performances","authors":"Ying Zhang, Song Yang, Yilin Liu, Ting Gu, Fei Liu","doi":"10.1039/d4ta04436c","DOIUrl":"https://doi.org/10.1039/d4ta04436c","url":null,"abstract":"Despite their promising application prospects in electromagnetic interference (EMI) shielding, a significant challenge remains in endowing flexible porous polymer-based conductive composites with exceptional thermal management capabilities. In this study, PDMS/GNPs foam serves as a three-dimensional (3D) porous skeleton, with LM nanoparticles anchored on its surface, creating a poly(dimethylsiloxane)/graphene nanoplatelets@liquid metal (PDMS/GNPs@LM) composite foam with a dual network structure, achieved through a simplified salt template and extrusion impregnation method. Owing to the successful construction of this dual 3D network structure, when the filler loading is 22.34 vol%, PDMS/GNPs@LM foam exhibits an excellent thermal conductivity of 0.74 W m<small><sup>−1</sup></small> K<small><sup>−1</sup></small>, representing a 1133% enhancement compared to the neat PDMS foam. Finite element simulations demonstrate that the LM layer network exhibits excellent heat transmission due to the effective adhesion of adjacent LM nanoparticles <em>via</em> the polyvinyl alcohol adhesives, with heat flux mainly transferred through the continuous LM framework. The PDMS/GNPs@LM foam possesses an outstanding electrical conductivity of 35.15 S m<small><sup>−1</sup></small> and excellent EMI shielding effectiveness of 40.8 dB (with a thickness of only 2.13 mm). Furthermore, the PDMS/GNPs@LM foams demonstrate good mechanical flexibility and exhibit rapid electrothermal response and hydrophobicity. Based on these merits, the PDMS/GNPs@LM foam is anticipated to find applications in electronics, particularly in intelligent electromagnetic protection and thermal management systems.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Additive-free graphene-based inks for 3D printing functional conductive aerogels 用于 3D 打印功能性导电气凝胶的无添加石墨烯基油墨
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta03082f
Elnaz Erfanian, Milad Goodarzi, Gabriel Banvillet, Farbod Sharif, Mohammad Arjmand, Orlando J. Rojas, Milad Kamkar, Uttandaraman Sundararaj
{"title":"Additive-free graphene-based inks for 3D printing functional conductive aerogels","authors":"Elnaz Erfanian, Milad Goodarzi, Gabriel Banvillet, Farbod Sharif, Mohammad Arjmand, Orlando J. Rojas, Milad Kamkar, Uttandaraman Sundararaj","doi":"10.1039/d4ta03082f","DOIUrl":"https://doi.org/10.1039/d4ta03082f","url":null,"abstract":"This study demonstrates an all-graphene, additive-free, aqueous-based ink for direct ink writing (DIW) to 3D-print functional aerogels for applications in electronics and electromagnetic interference (EMI) shields. We employ a two-step electrochemical method with a specially designed intercalation step that controls the surface functionality of graphene nanosheets. Comprehensive characterization reveals the significant impact of the physicochemical properties of graphene nanosheets on homogeneity, rheology, electrical conductivity, and EMI shielding effectiveness (SE). A critical observation is that rheology alone is insufficient to predict the printability of two-dimensional particulate systems, while ink homogeneity, dictated by inter-sheet interactions, plays a vital role. By focusing on optimizing intercalation conditions, we find that phosphoric acid treatment is most effective in enhancing both printability and conductivity, achieving an electrical conductivity of 158 S cm<small><sup>−1</sup></small> and an EMI SE of 50 dB (at 50 μm thickness) without requiring any post-processing reduction. Systematic experiments with varying durations of phosphoric acid intercalation establish that a 10-minutes treatment produces inks with superior 3D printing fidelity. This innovative approach to graphene ink production enables rapid, continuous, and large-scale manufacturing of lightweight, porous materials, avoiding the need for environmentally harmful reductant chemistries or high-temperature processing. Furthermore, eliminating the reduction step in the fabrication process aligns with industrial demands for energy-efficient production processes and high output rates, marking a significant advancement in the field of materials science and offering promising prospects for applying graphene-based inks in advanced manufacturing technologies.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploring the Potential of Gas Atomized High Entropy Alloys in Thermal Spray Coatings - Comprehensive Review 探索气体雾化高熵合金在热喷涂涂层中的应用潜力--综合评述
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04512b
Ram Srivatsav V, Ragunath S, Radhika N, Muhammad Abubakar Khan
{"title":"Exploring the Potential of Gas Atomized High Entropy Alloys in Thermal Spray Coatings - Comprehensive Review","authors":"Ram Srivatsav V, Ragunath S, Radhika N, Muhammad Abubakar Khan","doi":"10.1039/d4ta04512b","DOIUrl":"https://doi.org/10.1039/d4ta04512b","url":null,"abstract":"Thermal sprayed High Entropy Alloy (HEA) coatings represent a state-of-the-art advancement in material science, tailored to meet the evolving needs of various industrial applications. The combination of multiple principal elements in HEA offers exceptional performance than traditional alloys. HEA coatings, distinguished by their distinct composition and structure, have remarkable mechanical properties, tribological resistance, thermal stability, and corrosion resistance. Recent research has focused extensively on various fabrication processes and parameters for thermal sprayed HEA coatings, such as Atmospheric Plasma Spraying (APS) and High-Velocity Oxy-Fuel (HVOF), as well as thorough examinations of their microstructural characterization and their performance. This study summarizes the present status of research, emphasizing the applications of HEA coatings and offering useful insights for academics and developers.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ultra-high piezo-photocatalytic performance of (Na, Sm) co-doped CaBi2Nb2O9 nanoplates by the surface effect 利用表面效应实现(Na、Sm)共掺杂 CaBi2Nb2O9 纳米板的超高压光催化性能
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04350b
Qiuyan Yi, Xiaogang Luo, Xuefan Zhou, Yan Zhao, Qiong Liu, Qiwei Sun, Hang Luo, Dou Zhang
{"title":"Ultra-high piezo-photocatalytic performance of (Na, Sm) co-doped CaBi2Nb2O9 nanoplates by the surface effect","authors":"Qiuyan Yi, Xiaogang Luo, Xuefan Zhou, Yan Zhao, Qiong Liu, Qiwei Sun, Hang Luo, Dou Zhang","doi":"10.1039/d4ta04350b","DOIUrl":"https://doi.org/10.1039/d4ta04350b","url":null,"abstract":"Piezo-photocatalysis is an emerging means to efficiently relieve energy crises and environmental problems. In this work, (Na, Sm) co-doped CaBi<small><sub>2</sub></small>Nb<small><sub>2</sub></small>O<small><sub>9</sub></small> nanoplates with an average thickness of ∼100 nm are prepared by a molten salt method. The ultra-high piezo-photocatalytic performance is achieved by modulating the calcination temperature with a first-order kinetic constant (<em>k</em>) of impressive 0.7734 min<small><sup>−1</sup></small> for 10 mg L<small><sup>−1</sup></small> RhB, superior to most similar reported studies. The catalytic universality for other colored pollutants (methylene blue, methyl orange, and indigo carmine), antibiotics (tetracycline, tetracycline hydrochloride, and oxytetracycline), and an optimum hydrogen production of 183.60 μmol g<small><sup>−1</sup></small> h<small><sup>−1</sup></small> is demonstrated. The outstanding catalytic performance derives from the unique (Bi<small><sub>2</sub></small>O<small><sub>2</sub></small>)<small><sup>2+</sup></small> layers, the dominant surface effect, and piezoelectric assistance. The synergistic effect of piezocatalysis and photocatalysis is described using the energy band bending mechanism and the separation behaviors of carriers. This work provides a feasible strategy for the preparation of powerful piezo-photocatalysts.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Novel two-dimensional conductive metal–organic framework-based heterostructures for high-performance electro-ionic soft actuators 基于新型二维导电金属有机框架的异质结构,可用于高性能电离子软致动器
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04514a
Yingyi Wang, Shengzhao Li, Lin Liu, Simin Feng, Kejie Guan, Yixiang Shi, Fuqin Sun, Xiaowei Wang, Yaochun Shen, Cheng Zhang, Qianzuo Liu, Tie Li, Ting Zhang, Sujie Qin
{"title":"Novel two-dimensional conductive metal–organic framework-based heterostructures for high-performance electro-ionic soft actuators","authors":"Yingyi Wang, Shengzhao Li, Lin Liu, Simin Feng, Kejie Guan, Yixiang Shi, Fuqin Sun, Xiaowei Wang, Yaochun Shen, Cheng Zhang, Qianzuo Liu, Tie Li, Ting Zhang, Sujie Qin","doi":"10.1039/d4ta04514a","DOIUrl":"https://doi.org/10.1039/d4ta04514a","url":null,"abstract":"Current ionic artificial muscle technology necessitates a significant technological advancement to achieve increased bending strain, enhanced response rates, and prolonged stability while ensuring consistent and reliable performance across various stimuli. In this study, we aimed to develop an artificial muscle based on a novel nanocomposite composed of ionically cross-linked ZnO@Zn-CAT with poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate), showing an ultrafast rise time of less than 1.56 s in DC responses, an extremely large bending strain up to 1.22% in a very low input voltage regime (0.1 to 3 V), a long-term cycling stability of 97% up to 10 000 cycles, markedly reduced phase delay, and a very broad frequency bandwidth up to 20 Hz with good structural reliability under continuous electrical stimuli. Most importantly, the proposed ZnO@Zn-CAT-based soft actuator exhibits a remarkably enhanced strain of 2.38% and a blocking force of 66 mN under an extra 700 nm light stimulation, allowing for the realization of complex next-generation soft robotic devices, including wearable electronics and artificial muscles.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design of a unidirectional water-transport skin-derived wearable material through engineering a natural pore-size gradient for personal wet–thermal management 通过设计用于个人湿热管理的天然孔径梯度,设计一种单向透水性皮肤可穿戴材料
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04261a
Lu Gao, Yan Bao, Peng Lei, Sike Yu, Xiaofeng Zhu, Chao Liu, Wenbo Zhang, Jianzhong Ma
{"title":"Design of a unidirectional water-transport skin-derived wearable material through engineering a natural pore-size gradient for personal wet–thermal management","authors":"Lu Gao, Yan Bao, Peng Lei, Sike Yu, Xiaofeng Zhu, Chao Liu, Wenbo Zhang, Jianzhong Ma","doi":"10.1039/d4ta04261a","DOIUrl":"https://doi.org/10.1039/d4ta04261a","url":null,"abstract":"Unidirectional water-transport wearable materials play a key role in enhancing human comfort by effectively removing excess sweat. However, making unidirectional water-transport wearable materials, other than textiles, remains a challenge. Hence, a novel unidirectional water-transport skin-derived wearable material (UWT-Skin) is skillfully engineered based on a natural pore-size gradient from animal skin. The hydrophilic polyurethane fibrous membrane and hydrophobic polyvinylidene-fluoride coating on both sides of the natural skin derived from animal skin together create a gradient in pore size from macro to sub-micron levels, as well as a hydrophobic-to-hydrophilic gradient across the UWT-Skin. Leveraging the unidirectional capillary force generated by this dual-gradient design, UWT-Skin demonstrates an excellent unidirectional water-transport capability (<em>R</em>) of 731%, independent of gravity and over a wide range of sweat pH values. Gratifyingly, UWT-Skin promotes sweat removal, weakens sticky adhesion, and prevents excessive cooling (maintaining ∼2.0 °C higher than cotton and common N-Skin), thereby providing enhanced personal wet–thermal comfort in hot or humid environments. Additionally, it exhibits outstanding water vapor permeability (3943.5 g (m<small><sup>2</sup></small> 24 h)<small><sup>−1</sup></small>), air permeability (2659.1 mL (cm<small><sup>2</sup></small> h)<small><sup>−1</sup></small>), mechanical properties, softness and colorization, all of which ensure wearability. Overall, the successful development of this natural skin-derived wearables is valuable for evoking the enthusiasm for wearing them in sunny weather and inspires further innovation in natural fiber materials designed to provide personal wet–thermal comfort.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A modulated heterojunction interface via ferroelectric P(VDF-TrFE) towards high performance quasi-2D perovskite self-powered photodetectors 通过铁电 P(VDF-TrFE)调制异质结界面实现高性能准二维过氧化物自供电光电探测器
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04985c
Yujian Du, Sijia Miao, Zhangsiyuan Jin, Yian Hu, Yuljae Cho
{"title":"A modulated heterojunction interface via ferroelectric P(VDF-TrFE) towards high performance quasi-2D perovskite self-powered photodetectors","authors":"Yujian Du, Sijia Miao, Zhangsiyuan Jin, Yian Hu, Yuljae Cho","doi":"10.1039/d4ta04985c","DOIUrl":"https://doi.org/10.1039/d4ta04985c","url":null,"abstract":"A self-powered photodetector (PD) based on quasi-2D perovskites (PVKs) provides natural advantages for long-term stable operation due to the battery-free character of the device and inherent stability of the quasi-2D PVK compared to its 3D form. However, sole dependence on the built-in potential brings fundamental challenges for efficient charge dissociation and transport. Here, we report a feasible solution to overcome challenges present in self-powered PDs by incorporating ferroelectric P(VDF-TrFE) into quasi-2D PVKs. The prominent effects observed in the F-PVK, (1) the suppression of the lower-<em>n</em> phases and (2) the formation of the favorable energy band alignment, lead to the suppression of the dark current as well as enhanced charge dissociation and transport, which are primary factors required for self-powered PDs. As a result, the self-powered PD with P(VDF-TrFE) demonstrates a responsivity of 0.405 A W<small><sup>−1</sup></small>, detectivity of 4.90 × 10<small><sup>13</sup></small> Jones, EQE of 94.4%, and rise/fall time of 6.67/1.77 μs. In particular, the EQE and response time are comparable to the highest values reported for the PVK-based PDs so far. Furthermore, the PD with P(VDF-TrFE) exhibited higher stability, maintaining 95% of its initial photocurrent whereas that of the reference PD dropped to 88% after 70 days of storage.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conjugated polycarboxylate ligand-coordinated NiFe LDH for enhanced oxygen evolution 共轭聚羧酸配体配位的 NiFe LDH,用于提高氧进化能力
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04498c
Zi-Ye Liu, Qian-Yu Wang, Teng Xu, Ji-Ming Hu
{"title":"Conjugated polycarboxylate ligand-coordinated NiFe LDH for enhanced oxygen evolution","authors":"Zi-Ye Liu, Qian-Yu Wang, Teng Xu, Ji-Ming Hu","doi":"10.1039/d4ta04498c","DOIUrl":"https://doi.org/10.1039/d4ta04498c","url":null,"abstract":"Nickel–iron layered double hydroxide (NiFe LDH) shows great performance in the oxygen evolution reaction (OER) due to the interaction between Ni and Fe. However, such an interaction still remains insufficient to achieve lower overpotential. To address this, we employ conjugated polycarboxylate ligands to promote electron transfer between Ni and Fe in NiFe LDH. This results in the formation of high-valence Ni in NiFe LDH, and also strengthens the adsorption of O intermediates at Ni sites. In this study, oxalate and 1,3,5-benzenetricarboxylate (BTC) are used to modify NiFe LDH, synthesized <em>via</em> the gas–solid reaction method and the decomposition of MIL-100(Fe) method, respectively. Oxalate-modified NiFe LDH has a low overpotential of 238 mV and Tafel slope of 38.1 mV dec<small><sup>−1</sup></small>, while BTC-modified NiFe LDH is 230 mV and 36.1 mV dec<small><sup>−1</sup></small>. In addition, both of them can work stably for over 24 h at a current density of 100 mA cm<small><sup>−2</sup></small>. The conjugated polycarboxylate ligand modification method is a new strategy to promote the OER performance and extend long-term stability of NiFe LDH.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rational Design of Chloride Ion Transport Channels in Open Borate Framework 开放式硼酸盐框架中氯离子传输通道的合理设计
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta04624b
Yu Meng, Naoyoshi Nunotani, Kazuki Shitara, Yoshitaka Matsushita, Nobuhito Imanaka, Kazunari Yamaura, Yoshihiro Tsujimoto
{"title":"Rational Design of Chloride Ion Transport Channels in Open Borate Framework","authors":"Yu Meng, Naoyoshi Nunotani, Kazuki Shitara, Yoshitaka Matsushita, Nobuhito Imanaka, Kazunari Yamaura, Yoshihiro Tsujimoto","doi":"10.1039/d4ta04624b","DOIUrl":"https://doi.org/10.1039/d4ta04624b","url":null,"abstract":"Chloride-ion solid electrolytes have been widely investigated as core components of membranes, gas sensors, and all-solid-state batteries with high energy densities. Several fast chloride-ion solid electrolytes operating at ambient-to-intermediate temperatures have been reported, ranging from inorganic metal chlorides and metal-organic compounds to complexes. However, these chlorides have the major drawbacks of being thermally and chemically unstable, and design strategies for chloride-ion conductors have not yet been developed compared with those for cation conducting solids, which restricts their practical applications. Here, we report that water-insoluble and thermally stable borate chloride (Ca1–xLax)2B5O9Cl1+2x exhibits one-dimensional chloride-ion transport defined by the dimensionality of open borate framework. Experimental and first-principles molecular dynamics simulations indicate that the predominant chloride-ion conduction is attributed to cooperative diffusion through interstitial chloride sites. This conduction is also strongly influenced by the association with La species. These results show that the rational design of chloride-ion channels and conduction paths based on the dimensionality of the borate framework would provide a new direction for the development of the variety and conducting properties of chemically and thermally stable chloride-ion solid electrolytes.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Conformal Active Learning Aided Screening of Ligand Protected Cu-Nanoclusters for CO2 Reduction Reactions 用于二氧化碳还原反应的配体保护铜纳米簇的共形主动学习辅助筛选
IF 11.9 2区 材料科学
Journal of Materials Chemistry A Pub Date : 2024-09-18 DOI: 10.1039/d4ta03728f
Biswarup Pathak, Diptendu Roy, Amitabha Das
{"title":"Conformal Active Learning Aided Screening of Ligand Protected Cu-Nanoclusters for CO2 Reduction Reactions","authors":"Biswarup Pathak, Diptendu Roy, Amitabha Das","doi":"10.1039/d4ta03728f","DOIUrl":"https://doi.org/10.1039/d4ta03728f","url":null,"abstract":"In this study, we have proposed a conformal active learning (CAL) method to screen the ligands protected atomically precise Cu-nanoclusters for CO2 reduction reaction. Here, we have investigated the roles of the core metals and the protecting ligands towards the product selectivity. We demonstrate here that such unique machine learning model can accurately accelerate the screening of nanoclusters where prediction uncertainty for unknown datasets can be calculated with rigorous coverage guarantee resulting reduced error and uncertainty (mean prediction interval) in the prediction of overall datasets. Thus, this model effectively balances the uncertainty, coverage guarantee and the prediction error for all the considered descriptors important for a catalytic reaction. Moreover, through feature importance analysis, we have determined the major influences from the considered features. Finally, screening through all the predicted results of each of the descriptors and putting some optimum criteria, we can screen out the best selective catalysts for C1 product formation. Such CAL-based method will certainly open a new direction in the field of high throughput screening of catalysts.","PeriodicalId":82,"journal":{"name":"Journal of Materials Chemistry A","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142236700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","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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