Chem Catalysis最新文献_第8页

Photo-enhanced selective conversion of ethane to ethene over single-site Mo-modified SAPO-34 单位 Mo 改性 SAPO-34 上乙烷向乙烯的光增强选择性转化

IF 9.4

Chem Catalysis Pub Date : 2024-09-25 DOI: 10.1016/j.checat.2024.101119

Yiming Zhu, Lihan Pan, Huasheng Xu, Shengwei Zhang, Yutao Ye, Shiqun Wu, Lingzhi Wang, Jinlong Zhang

{"title":"Photo-enhanced selective conversion of ethane to ethene over single-site Mo-modified SAPO-34","authors":"Yiming Zhu, Lihan Pan, Huasheng Xu, Shengwei Zhang, Yutao Ye, Shiqun Wu, Lingzhi Wang, Jinlong Zhang","doi":"10.1016/j.checat.2024.101119","DOIUrl":"https://doi.org/10.1016/j.checat.2024.101119","url":null,"abstract":"This study reveals photo-enhanced activity for selective conversion of ethane to ethene over single-site Mo-modified SAPO-34. Light irradiation significantly reduces the activation energy required for the conversion of ethane to ethene by approximately 47 kJ/mol. Combining structural analyses and theoretical calculations, we identify HO-Mo(V)=O as the active species responsible for the selective C–H cleavage of C2H6 in the manner of C2H5-O-Mo-O(2H). Photo-irradiation triggers the electron transition from the double-bond O to Mo, promoting C–H cleavage. Simultaneously, the photo-induced, electron-deficient, double-bond oxygen in O=Mo(V)-OH acts as the Lewis acid (LA) while the basic skeleton oxygen in Al-O-P of SAPO-34 serves as the Lewis base (LB), creating a frustrated Lewis pair (FLP). This cooperative interaction facilitates the breaking of C–H bonds and allows for more efficient C–H stretching, aided by the increased distance between LA and LB. The photo-assisted C–H activation enhances the overall formation efficiency of C2H4 over Mo-SAPO-34.","PeriodicalId":53121,"journal":{"name":"Chem Catalysis","volume":"37 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142317231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multistep and multivectorial assembly line library synthesis in flow 流程中的多步骤和多矢量流水线库合成

IF 9.4

Chem Catalysis Pub Date : 2024-09-23 DOI: 10.1016/j.checat.2024.101118

Brenda Pijper, Irini Abdiaj, Javier Mazuela, Maria Lourdes Linares, José Enrique Gómez, Raquel Rodriguez, Belén Chaves Arquero, Eduardo Palao, Santiago Cañellas, Jesús Alcázar

{"title":"Multistep and multivectorial assembly line library synthesis in flow","authors":"Brenda Pijper, Irini Abdiaj, Javier Mazuela, Maria Lourdes Linares, José Enrique Gómez, Raquel Rodriguez, Belén Chaves Arquero, Eduardo Palao, Santiago Cañellas, Jesús Alcázar","doi":"10.1016/j.checat.2024.101118","DOIUrl":"https://doi.org/10.1016/j.checat.2024.101118","url":null,"abstract":"In drug discovery, traditional automated library synthesis has typically involved single-step synthetic procedures targeting a single vector of interest. However, achieving greater structural diversity requires exploring multistep and multivectorial approaches. These methodologies enable the preparation of compounds with varying structures in a single experiment. Here, we present a novel method for multistep library synthesis in continuous flow. This approach offers unique opportunities, such as exploring linkers between two defined vectors or rapidly mapping synergistic structure-activity relationships (SARs) by concurrently exploring multiple vectors. Our method incorporates up to eight different synthetic methodologies, including established chemistries, metal-catalyzed transformations, and modern metallaphotoredox couplings. This broad range of synthetic methodologies ensures a high level of diversity in the compounds generated, providing a powerful tool to accelerate the exploration of the chemical space in drug discovery programs.","PeriodicalId":53121,"journal":{"name":"Chem Catalysis","volume":"57 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142276782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Facilitated CO2 hydrogenation by strong metal-support interaction between Ni and BaCO3 镍和 BaCO3 之间强烈的金属-支撑相互作用促进了二氧化碳氢化

IF 9.4

Chem Catalysis Pub Date : 2024-09-20 DOI: 10.1016/j.checat.2024.101113

Wenhao Zhang, Didi Li, Changwei Liu, Zhaocong Jiang, Chuang Gao, Liang Shen, Qi Liu, Runfa Qiu, Haoyuan Gu, Cheng Lian, Jing Xu, Minghui Zhu

{"title":"Facilitated CO2 hydrogenation by strong metal-support interaction between Ni and BaCO3","authors":"Wenhao Zhang, Didi Li, Changwei Liu, Zhaocong Jiang, Chuang Gao, Liang Shen, Qi Liu, Runfa Qiu, Haoyuan Gu, Cheng Lian, Jing Xu, Minghui Zhu","doi":"10.1016/j.checat.2024.101113","DOIUrl":"https://doi.org/10.1016/j.checat.2024.101113","url":null,"abstract":"Strong metal-support interactions (SMSIs) have attracted increasing attention due to their geometric and electronic effects in improving catalytic performance. For the first time, an SMSI phenomenon between Ni and BaCO3 was discovered. We observed the migration of BaCO3 support onto metallic nickel nanoparticles following H2 reduction and CO2 hydrogenation. The resulting porous overlayer not only stabilized nickel nanoparticles from sintering but also increased the number of Ni-BaCO3 sites. The abundant Ni-BaCO3 sites significantly promote the adsorption and activation of CO2. We also found that both the hydrogen atmosphere and metallic nickel nanoparticles boost the decomposition of BaCO3, followed by its regeneration in a CO2 atmosphere. Furthermore, the CO2 hydrogenation atmosphere enables the sustainable decomposition-regeneration of BaCO3, remarkedly increasing the CO2 concentration at the Ni-BaCO3 interface. Ultimately, the promoted CO2 activation and localized CO2 enrichment at the Ni-BaCO3 interface collectively facilitate the CO2 hydrogenation reaction.","PeriodicalId":53121,"journal":{"name":"Chem Catalysis","volume":"1 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142246968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational-aided synthesis of single-atom Ni catalyst for paired electrosynthesis 计算辅助合成用于配对电合成的单原子镍催化剂

IF 9.4

Chem Catalysis Pub Date : 2024-09-19 DOI: 10.1016/j.checat.2024.101117

Jia-qi Bai, Lin-can Fang, Song Sun, Gui-lin Zhuang

引用次数: 0

Predicting hydroformylation regioselectivity from literature data via machine learning 通过机器学习从文献数据中预测加氢转化的选择性

IF 9.4

Chem Catalysis Pub Date : 2024-09-19 DOI: 10.1016/j.checat.2024.101111

Shuai Chen, Robert Pollice

引用次数: 0

N-methylpiperidine catalyzes efficient closed-loop recycling of polyesters and polycarbonates N-甲基哌啶催化聚酯和聚碳酸酯的高效闭环再循环