SnO as a negative electrode material for Mg-ion batteries exhibited a larger capacity of 540 mA h g−1 at the first cycle than that of pure Sn, despite the lower 88 wt.% Sn content. XRD patterns and XPS spectra revealed the alloying/de-alloying with Sn formed by the reduction during the first charging. The greater capacity is attributed to the shorter Mg diffusion length in the resulting fine Sn particles. MgO matrix played a role in maintaining the high capacity for more than 10 cycles by diminishing the Sn agglomeration.
作为镁离子电池负极材料的氧化锡尽管88 wt.%的锡含量较低，但与纯锡相比，在第一个循环中显示出更大的容量（540 mA h g-1）。XRD 图谱和 XPS 光谱显示，在第一次充电过程中，通过还原形成了与锡的合金化/脱合金化。由于生成的细小锡颗粒中的镁扩散长度更短，因此容量更大。氧化镁基质减少了锡的团聚，从而在 10 个以上的循环中保持了高容量。
{"title":"Tin Oxides as a Negative Electrode Material for Mg-Ion Batteries","authors":"Keito Yamamoto, Takuya Kawai, Masahiro Shimizu","doi":"10.1093/chemle/upae177","DOIUrl":"https://doi.org/10.1093/chemle/upae177","url":null,"abstract":"SnO as a negative electrode material for Mg-ion batteries exhibited a larger capacity of 540 mA h g−1 at the first cycle than that of pure Sn, despite the lower 88 wt.% Sn content. XRD patterns and XPS spectra revealed the alloying/de-alloying with Sn formed by the reduction during the first charging. The greater capacity is attributed to the shorter Mg diffusion length in the resulting fine Sn particles. MgO matrix played a role in maintaining the high capacity for more than 10 cycles by diminishing the Sn agglomeration.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142248893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemometrics is a useful technique to analyze large amounts of data collected to generate insights and predict behaviors, being applied to boronate supramolecules. Boronic acid-based dynamic covalent bond with diols and catechols is a great advantage for multivariate analysis, involving calibration and prediction of the % ee of enantiomeric analytes using chiral boronates. Chemometrics-assisted quantitative structure-property relationship analysis has also been applied to room-temperature phosphorescence behavior of boronate assemblies. This review highlights the effectiveness of chemometrics in experimental material chemistry.
{"title":"Chemometrics-assisted functionalization of boronic acid-derived supramolecules","authors":"Yuji Kubo, Kaede Kawaguchi, Masato Ito","doi":"10.1093/chemle/upae181","DOIUrl":"https://doi.org/10.1093/chemle/upae181","url":null,"abstract":"Chemometrics is a useful technique to analyze large amounts of data collected to generate insights and predict behaviors, being applied to boronate supramolecules. Boronic acid-based dynamic covalent bond with diols and catechols is a great advantage for multivariate analysis, involving calibration and prediction of the % ee of enantiomeric analytes using chiral boronates. Chemometrics-assisted quantitative structure-property relationship analysis has also been applied to room-temperature phosphorescence behavior of boronate assemblies. This review highlights the effectiveness of chemometrics in experimental material chemistry.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142248892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Constructing highly efficient and low-cost catalysts is crucial for the reduction reaction of 4-nitrophenol (4-NP). Herein, we provide a simple processing method, including vacuum storage, natural oxidation and heating oxidation, which effectively regulates the surface oxidation state of copper nanowires and obtains copper nanowires with different oxidation states (such as Cu, Cu2O, and CuO). Research has found that CuNW-N (Cu nanowires for vacuum stotage) catalysts with a surface composition of 67.9% Cu0, 20.6% Cu+, and 11.5% Cu2+exhibit the best catalytic performance for the reduction of 4-nitrophenol (4-NP), and their reaction rate constant reach 0.791 min-1. This work provides a feasible catalyst preparation strategy for the efficient catalytic reduction of 4-NP.
{"title":"Regulating oxidation states of Cu nanowires for enhanced catalytic reduction of 4-nitrophenol","authors":"Zhong Li, Yongchen Chao, Kaiyue Sun, Junyang Cao, Dan Sun, Dengfeng Wu","doi":"10.1093/chemle/upae176","DOIUrl":"https://doi.org/10.1093/chemle/upae176","url":null,"abstract":"Constructing highly efficient and low-cost catalysts is crucial for the reduction reaction of 4-nitrophenol (4-NP). Herein, we provide a simple processing method, including vacuum storage, natural oxidation and heating oxidation, which effectively regulates the surface oxidation state of copper nanowires and obtains copper nanowires with different oxidation states (such as Cu, Cu2O, and CuO). Research has found that CuNW-N (Cu nanowires for vacuum stotage) catalysts with a surface composition of 67.9% Cu0, 20.6% Cu+, and 11.5% Cu2+exhibit the best catalytic performance for the reduction of 4-nitrophenol (4-NP), and their reaction rate constant reach 0.791 min-1. This work provides a feasible catalyst preparation strategy for the efficient catalytic reduction of 4-NP.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ion-pair extraction enables the recovery of anionic metal ions, such as pertechnetate and chlorinated rhodium ions, by protonated extractants with tertiary amino N atom in their structures. We expand this technique for other anionic species dissolved in different mineral acids. Extractions of Zr, Hf, Nb, and Ta, metal anions present in sulfuric and hydrofluoric acids (H2SO4 and HF), are examined. Zr and Hf in H2SO4, and Zr, Hf, Nb, and Ta in HF can be extracted by ion-pair extraction using NTAamide (nitrilotriacetamide), methylimino-N, N’-dioctylacetamide (MIDOA), and trioctylamine (TOA). Basic information about their extraction behavior was obtained through this study.
离子对萃取可以通过质子化萃取剂回收阴离子金属离子，例如过硫酸盐和氯化铑离子，质子化萃取剂的结构中含有三级氨基 N 原子。我们将这一技术扩展到溶解在不同矿物酸中的其他阴离子物种。我们研究了硫酸和氢氟酸（H2SO4 和 HF）中的金属阴离子 Zr、Hf、Nb 和 Ta 的萃取。H2SO4 中的 Zr 和 Hf 以及 HF 中的 Zr、Hf、Nb 和 Ta 可以通过使用 NTAamide（次氮基三乙酰胺）、Methylimino-N，N'-dioctylacetamide（MIDOA）和 trioctylamine（TOA）进行离子对萃取来提取。本研究获得了有关它们萃取行为的基本信息。
{"title":"Preliminary studies on ion-pair extractions of Zr, Hf, Nb, and Ta using extractants having tertiary N atom from H2SO4 and HF","authors":"Yuji Sasaki, Masashi Kaneko, Masahiko Matsumiya","doi":"10.1093/chemle/upae164","DOIUrl":"https://doi.org/10.1093/chemle/upae164","url":null,"abstract":"Ion-pair extraction enables the recovery of anionic metal ions, such as pertechnetate and chlorinated rhodium ions, by protonated extractants with tertiary amino N atom in their structures. We expand this technique for other anionic species dissolved in different mineral acids. Extractions of Zr, Hf, Nb, and Ta, metal anions present in sulfuric and hydrofluoric acids (H2SO4 and HF), are examined. Zr and Hf in H2SO4, and Zr, Hf, Nb, and Ta in HF can be extracted by ion-pair extraction using NTAamide (nitrilotriacetamide), methylimino-N, N’-dioctylacetamide (MIDOA), and trioctylamine (TOA). Basic information about their extraction behavior was obtained through this study.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The investigation on Pt-adsorbed melamine is important in elucidating the effect of molecular decoration on enhancement of catalytic performance for fuel cells, and is an interesting system where covalent stabilisation between the surface and molecule competes with resonance destabilisation by the coordination. The present work discussed whether graph neural network potentials can predict the adsorption structure with the competition. The most stable structure predicted by preferred potential was consistent with that by density functional theory but underestimated resonance destabilisation.
{"title":"Neural Network Potential Calculations for Melamine Adsorption onto Pt (111) Comparing with Density Functional Theory","authors":"Kohei Tada","doi":"10.1093/chemle/upae173","DOIUrl":"https://doi.org/10.1093/chemle/upae173","url":null,"abstract":"The investigation on Pt-adsorbed melamine is important in elucidating the effect of molecular decoration on enhancement of catalytic performance for fuel cells, and is an interesting system where covalent stabilisation between the surface and molecule competes with resonance destabilisation by the coordination. The present work discussed whether graph neural network potentials can predict the adsorption structure with the competition. The most stable structure predicted by preferred potential was consistent with that by density functional theory but underestimated resonance destabilisation.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Piyapatch Techasarintr, Liu Yin, Yong Wang, Peipei Xiao, Samya Bekhti, Junko N Kondo, Toshiyuki Yokoi
The effect of introducing oxalic acid into the mother gel of TS-1 zeolite on the crystallization behavior and physiochemical properties was investigated. The addition of oxalic acid with a buffering action significantly accelerated the crystallization process of TS-1, while simultaneously inhibiting the formation of anatase. The resultant TS-1 zeolites displayed enhanced performance in catalyzing the epoxidation of 1-hexene with H2O2 as an oxidant.
{"title":"Effective incorporation of Ti atom into TS-1 zeolite assisted with oxalic acid additive","authors":"Piyapatch Techasarintr, Liu Yin, Yong Wang, Peipei Xiao, Samya Bekhti, Junko N Kondo, Toshiyuki Yokoi","doi":"10.1093/chemle/upae170","DOIUrl":"https://doi.org/10.1093/chemle/upae170","url":null,"abstract":"The effect of introducing oxalic acid into the mother gel of TS-1 zeolite on the crystallization behavior and physiochemical properties was investigated. The addition of oxalic acid with a buffering action significantly accelerated the crystallization process of TS-1, while simultaneously inhibiting the formation of anatase. The resultant TS-1 zeolites displayed enhanced performance in catalyzing the epoxidation of 1-hexene with H2O2 as an oxidant.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142226438","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The production of hydrogen peroxide (H2O2) by photocatalytic reduction of oxygen (O2) has attracted considerable attention as a more efficient and cleaner method than traditional methods for synthesizing H2O2. Carbon nitride (C3N4) is a suitable photocatalyst for H2O2 production under solar light due to its band gap. The objective of this study was to achieve rapid production and high concentration of H2O2 over a C3N4 photocatalyst through the strategy of increasing the H2O2 production rate and decreasing the H2O2 decomposition rate. The results showed that 34 mM H2O2 was produced by photocatalytic reactions in an alcohol at slightly elevated temperatures under visible light irradiation. To gain a deeper understanding of the rapid production and high concentration of H2O2, various parameters were investigated.
{"title":"A simple approach to produce 34 mM hydrogen peroxide utilizing carbon nitride photocatalysts","authors":"Hiroshi Kominami, Ryuki Yamashita, Xiangru Liu, Atsuhiro Tanaka","doi":"10.1093/chemle/upae175","DOIUrl":"https://doi.org/10.1093/chemle/upae175","url":null,"abstract":"The production of hydrogen peroxide (H2O2) by photocatalytic reduction of oxygen (O2) has attracted considerable attention as a more efficient and cleaner method than traditional methods for synthesizing H2O2. Carbon nitride (C3N4) is a suitable photocatalyst for H2O2 production under solar light due to its band gap. The objective of this study was to achieve rapid production and high concentration of H2O2 over a C3N4 photocatalyst through the strategy of increasing the H2O2 production rate and decreasing the H2O2 decomposition rate. The results showed that 34 mM H2O2 was produced by photocatalytic reactions in an alcohol at slightly elevated temperatures under visible light irradiation. To gain a deeper understanding of the rapid production and high concentration of H2O2, various parameters were investigated.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study presents an electrochemical permeability assay for drugs using an engineered gut model. Caco-2 cells (human colorectal adenocarcinoma cell line) were cultured on porous membranes for 21 days. Acetylsalicylic acid (aspirin), after hydrolysis, was introduced from either the apical or basal sides and incubated for 2 h. The solution from the acceptor side was collected, and cyclic voltammetry was conducted to measure the hydrolyzed acetylsalicylic acid. This electrochemical approach holds promise for drug screening applications in engineered gut models.
{"title":"Electrochemical permeability assays of hydrolyzed acetylsalicylic acid (aspirin) in engineered gut models","authors":"Chisato Ito, Kosuke Ino, Yoshinobu Utagawa, Kazuyuki Iwase, Yasuhiko Shinoda, Hiroya Abe, Hitoshi Shiku","doi":"10.1093/chemle/upae174","DOIUrl":"https://doi.org/10.1093/chemle/upae174","url":null,"abstract":"This study presents an electrochemical permeability assay for drugs using an engineered gut model. Caco-2 cells (human colorectal adenocarcinoma cell line) were cultured on porous membranes for 21 days. Acetylsalicylic acid (aspirin), after hydrolysis, was introduced from either the apical or basal sides and incubated for 2 h. The solution from the acceptor side was collected, and cyclic voltammetry was conducted to measure the hydrolyzed acetylsalicylic acid. This electrochemical approach holds promise for drug screening applications in engineered gut models.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208294","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Designing novel catalysts is pivotal for overcoming numerous energy and environmental challenges. Although data science approaches, particularly machine learning (ML) approaches, hold promise for accelerating catalyst development, discovering truly novel catalysts through ML remains rare. This is largely due to the perceived inability of the ML models to extrapolate and identify exceptional materials. In this Review, I present our approach taken to tackle this limitation. Specifically, we employed an advanced ML methodology that could make extrapolative predictions. This approach led to the discovery of multielemental solid catalysts for CO2 hydrogenation to CO. The results not only demonstrate the immense potential of ML in catalysis research but also set a new standard for the rapid development of high-performance catalysts.
设计新型催化剂对于克服众多能源和环境挑战至关重要。尽管数据科学方法，特别是机器学习（ML）方法，有望加速催化剂的开发，但通过 ML 发现真正新型催化剂的情况仍然很少见。这主要是由于人们认为 ML 模型无法推断和识别特殊材料。在本综述中，我将介绍我们为解决这一局限性而采取的方法。具体来说，我们采用了一种先进的 ML 方法，可以进行外推预测。通过这种方法，我们发现了将 CO2 加氢转化为 CO 的多元素固体催化剂。这些成果不仅证明了 ML 在催化研究中的巨大潜力，还为高性能催化剂的快速开发树立了新的标准。
{"title":"Toward accelerated discovery of solid catalysts using extrapolative machine learning approach","authors":"Takashi Toyao","doi":"10.1093/chemle/upae163","DOIUrl":"https://doi.org/10.1093/chemle/upae163","url":null,"abstract":"Designing novel catalysts is pivotal for overcoming numerous energy and environmental challenges. Although data science approaches, particularly machine learning (ML) approaches, hold promise for accelerating catalyst development, discovering truly novel catalysts through ML remains rare. This is largely due to the perceived inability of the ML models to extrapolate and identify exceptional materials. In this Review, I present our approach taken to tackle this limitation. Specifically, we employed an advanced ML methodology that could make extrapolative predictions. This approach led to the discovery of multielemental solid catalysts for CO2 hydrogenation to CO. The results not only demonstrate the immense potential of ML in catalysis research but also set a new standard for the rapid development of high-performance catalysts.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208295","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A novel series of hybrid indole–thiazolidinedione–triazole derivatives (6a-l) were synthesized and assessed for their in vitro inhibitory activity against porcine pancreatic α-amylase. The synthetic procedure consists of 3 steps. A crucial step in this process involves the generation of novel target molecules using a Cu(I)-catalyzed azide–alkyne cycloaddition reaction. The α-amylase inhibition IC50 value of the targeted compounds ranged from 0.51 ± 0.02 to 7.99 ± 0.28 μM as compared with 0.68 ± 0.02 μM with acarbose as the standard drug. Using the Autodock technique, all the derivatives 6a-l were subjected to molecular docking investigations against porcine pancreatic α-amylase (PDB ID: 1OSE). Moreover, it was discovered that the docked compounds had excellent binding affinities that ranged from −10.1 to −10.8 kcal/mol as compared with the standard −7.9 kcal/mol. Additionally, a comprehensive analysis of the physicochemical and pharmacokinetic properties associated with absorption, distribution, metabolism and excretion (ADME) was conducted for all the synthesized compounds.
{"title":"Indole–thiazolidinedione–triazole hybrids: synthesis, molecular docking, absorption, distribution, metabolism and excretion (ADME) profiling, and biological evaluation as α-amylase inhibitors","authors":"Monil P Dholariya, Anilkumar S Patel","doi":"10.1093/chemle/upae162","DOIUrl":"https://doi.org/10.1093/chemle/upae162","url":null,"abstract":"A novel series of hybrid indole–thiazolidinedione–triazole derivatives (6a-l) were synthesized and assessed for their in vitro inhibitory activity against porcine pancreatic α-amylase. The synthetic procedure consists of 3 steps. A crucial step in this process involves the generation of novel target molecules using a Cu(I)-catalyzed azide–alkyne cycloaddition reaction. The α-amylase inhibition IC50 value of the targeted compounds ranged from 0.51 ± 0.02 to 7.99 ± 0.28 μM as compared with 0.68 ± 0.02 μM with acarbose as the standard drug. Using the Autodock technique, all the derivatives 6a-l were subjected to molecular docking investigations against porcine pancreatic α-amylase (PDB ID: 1OSE). Moreover, it was discovered that the docked compounds had excellent binding affinities that ranged from −10.1 to −10.8 kcal/mol as compared with the standard −7.9 kcal/mol. Additionally, a comprehensive analysis of the physicochemical and pharmacokinetic properties associated with absorption, distribution, metabolism and excretion (ADME) was conducted for all the synthesized compounds.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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